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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 2462 | 50-70-4 |
| Dose | Unit | Route |
|---|---|---|
| 10 | g | O |
| Property | Value | Reference |
|---|---|---|
| S (Water solubility) | 2350 mg/mL | Bocci G, Oprea TI, Benet LZ |
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 1 | Bocci G, Oprea TI, Benet LZ |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -2.500 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 1.309 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 0.560 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 0.692 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 90.970 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 96.530 | % | High | 1 |
| herg | hERG pIC50 | 3.502 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 0.914 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.221 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 85.930 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,ITK,MAP2K6,MAP3K21,MAPK10,MAPK7,NTRK2,PDK2,PDK4,PIK3CB,PIK3CD,PRKCD,PRKDC,SIK2,SIK3,STK33,TEK | 34 | |||
| kinase-selectivity-class | ACVRL1,AURKB,AXL,BMX,BRAF,CDK1,CDK16,CDK2,CDK3,CDK4,CDK6,CDK7,CDK8,CDK9,CHUK,DYRK1A,EPHB4,IGF1R,INSR,IRAK1,IRAK3,IRAK4,KIT,MAP2K6,MAP3K14,MAP3K21,MAP3K7,PAK4,PDGFRB,PDK1,PIK3CB,PIK3CD,PIK3CG,PRKDC,SYK,TEK,TGFBR1,TYRO3,ZAP70 | 39 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.269 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 0.182 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 97.890 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.316 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 96.500 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 1.671 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 96.880 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 96.890 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 950.605 | uM | High | 1 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Aug. 20, 1971 | FDA | HOSPIRA |
None
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Transurethral resection syndrome | 42.10 | 28.11 | 5 | 506 | 29 | 42620795 |
| Biopsy rectum abnormal | 28.92 | 28.11 | 3 | 508 | 3 | 42620821 |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Crystal deposit intestine | 50.18 | 25.46 | 7 | 797 | 267 | 110588228 |
| Biopsy rectum abnormal | 40.56 | 25.46 | 4 | 800 | 4 | 110588491 |
| Rectal ulcer | 34.54 | 25.46 | 7 | 797 | 2560 | 110585935 |
| Excessive granulation tissue | 33.79 | 25.46 | 6 | 798 | 1088 | 110587407 |
| Gastrointestinal necrosis | 32.97 | 25.46 | 8 | 796 | 6632 | 110581863 |
None
| Source | Code | Description |
|---|---|---|
| ATC | A06AD18 | ALIMENTARY TRACT AND METABOLISM DRUGS FOR CONSTIPATION DRUGS FOR CONSTIPATION Osmotically acting laxatives |
| ATC | A06AG07 | ALIMENTARY TRACT AND METABOLISM DRUGS FOR CONSTIPATION DRUGS FOR CONSTIPATION Enemas |
| ATC | B05CX02 | BLOOD AND BLOOD FORMING ORGANS BLOOD SUBSTITUTES AND PERFUSION SOLUTIONS IRRIGATING SOLUTIONS Other irrigating solutions |
| ATC | V04CC01 | VARIOUS DIAGNOSTIC AGENTS OTHER DIAGNOSTIC AGENTS Tests for bile duct patency |
| MeSH PA | D002400 | Cathartics |
| MeSH PA | D005421 | Flavoring Agents |
| MeSH PA | D005503 | Food Additives |
| MeSH PA | D005765 | Gastrointestinal Agents |
| MeSH PA | D007202 | Indicators and Reagents |
| MeSH PA | D013549 | Sweetening Agents |
| CHEBI has role | CHEBI:22587 | antiviral agent |
| CHEBI has role | CHEBI:25212 | metabolite |
| CHEBI has role | CHEBI:33282 | antibacterial agent |
| CHEBI has role | CHEBI:35480 | analgesic |
| CHEBI has role | CHEBI:35610 | antineoplastic agent |
| CHEBI has role | CHEBI:50503 | laxative |
| CHEBI has role | CHEBI:50505 | sweetening agent |
| CHEBI has role | CHEBI:67079 | anti-inflammatory agent |
| CHEBI has role | CHEBI:73336 | vulnerary |
| CHEBI has role | CHEBI:75325 | cathartic |
| CHEBI has role | CHEBI:75771 | mouse metabolite |
| CHEBI has role | CHEBI:75772 | <em>Saccharomyces cerevisiae </em> metabolite |
| CHEBI has role | CHEBI:76971 | <em>Escherichia coli</em> metabolite |
| CHEBI has role | CHEBI:77746 | human metabolite |
| CHEBI has role | CHEBI:77969 | food humectant |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Unknown Oral Substance Toxicity | indication | ||
| Bowel sounds absent | contraindication | 16268000 | |
| Hypovolemia | contraindication | 28560003 | |
| Gastrointestinal perforation | contraindication | 51875005 | |
| Gastrointestinal hemorrhage | contraindication | 74474003 | |
| Gastrointestinal obstruction | contraindication | 126765001 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 13.21 | acidic |
| pKa2 | 13.75 | acidic |
None
None
None
| ID | Source |
|---|---|
| 4017867 | VUID |
| N0000146220 | NUI |
| 4017867 | VANDF |
| C0037688 | UMLSCUI |
| CHEBI:30911 | CHEBI |
| SOR | PDB_CHEM_ID |
| CHEMBL1682 | ChEMBL_ID |
| DB01638 | DRUGBANK_ID |
| D013012 | MESH_DESCRIPTOR_UI |
| 5780 | PUBCHEM_CID |
| 506T60A25R | UNII |
| 9945 | RXNORM |
| 11078 | MMSL |
| 5502 | MMSL |
| d04159 | MMSL |
| 002599 | NDDF |
| 19839007 | SNOMEDCT_US |
| 412513004 | SNOMEDCT_US |
| Product | Category | Ingredients | NDC | Form | Quantity | Route | Marketing | Label |
|---|---|---|---|---|---|---|---|---|
| Sorbitol | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0338-0295 | IRRIGANT | 30 g | IRRIGATION | NDA | 15 sections |
| Sorbitol-Mannitol | HUMAN PRESCRIPTION DRUG LABEL | 2 | 0990-7981 | IRRIGANT | 2.70 g | URETHRAL | NDA | 12 sections |
| Sorbitol-Mannitol | HUMAN PRESCRIPTION DRUG LABEL | 2 | 0990-7981 | IRRIGANT | 2.70 g | URETHRAL | NDA | 12 sections |
| Sorbitol | HUMAN OTC DRUG LABEL | 1 | 52471-111 | SOLUTION | 1 g | RECTAL | OTC monograph not final | 8 sections |
| Sorbitol | HUMAN OTC DRUG LABEL | 1 | 54162-700 | SOLUTION | 258.20 g | ORAL | OTC monograph not final | 8 sections |
| GeriCare Sorbitol Solution | HUMAN OTC DRUG LABEL | 1 | 57896-758 | LIQUID | 70 mg | RECTAL | OTC Monograph Drug | 10 sections |
| Onsaemiro Damda | HUMAN OTC DRUG LABEL | 8 | 82341-302 | LIQUID | 0.30 g | TOPICAL | unapproved drug other | 11 sections |
| Anubis Barcelona | HUMAN OTC DRUG LABEL | 11 | 83021-877 | CONCENTRATE | 0.05 g | TOPICAL | OTC monograph final | 6 sections |
| Chebe Butter | HUMAN OTC DRUG LABEL | 2 | 84025-056 | CREAM | 3 mg | CUTANEOUS | OTC Monograph Drug | 6 sections |
| SUMIFANGToothpaste | HUMAN OTC DRUG LABEL | 2 | 84025-110 | CREAM | 5 mg | DENTAL | OTC Monograph Drug | 5 sections |
| Beard Wash Conditioner | HUMAN OTC DRUG LABEL | 2 | 84025-161 | CREAM | 5 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| Batana Oil | HUMAN OTC DRUG LABEL | 2 | 84025-172 | OIL | 5 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| Onion Biotin Conditioner | HUMAN OTC DRUG LABEL | 2 | 84025-174 | CREAM | 5 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| Biotin Jojoba HairConditioner | HUMAN OTC DRUG LABEL | 2 | 84025-176 | CREAM | 5 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| Rosemary OilShampoo And Conditioner Set | HUMAN OTC DRUG LABEL | 2 | 84025-201 | SHAMPOO | 5 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| 100% Unrefined Batana Oil Hair Mask | HUMAN OTC DRUG LABEL | 2 | 84025-220 | CREAM | 5 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| Kojic Acid Turmeric Face and Body Scrub | HUMAN OTC DRUG LABEL | 2 | 84025-224 | CREAM | 7 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| Batana Oil Hair Mask | HUMAN OTC DRUG LABEL | 2 | 84025-225 | CREAM | 6 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| Kojic Acid Face and Body Scrub | HUMAN OTC DRUG LABEL | 2 | 84025-226 | CREAM | 5 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| Oil-Free Acne Wash | HUMAN OTC DRUG LABEL | 2 | 84025-233 | CREAM | 7 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| 100% Raw Batana Oil | HUMAN OTC DRUG LABEL | 2 | 84025-237 | CREAM | 5 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| Batana Oil | HUMAN OTC DRUG LABEL | 2 | 84025-238 | CREAM | 5 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| Turmeric Body Wash | HUMAN OTC DRUG LABEL | 2 | 84025-252 | CREAM | 15 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| Vitamin C Aloe Vera Face and Body Scrub | HUMAN OTC DRUG LABEL | 2 | 84025-259 | CREAM | 5 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| cleansing exfoliating facewash | HUMAN OTC DRUG LABEL | 2 | 84025-261 | CREAM | 4 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| Mint Aloe Men Care Body Wash | HUMAN OTC DRUG LABEL | 2 | 84025-262 | CREAM | 15 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| beard oil | HUMAN OTC DRUG LABEL | 2 | 84025-265 | LIQUID | 2 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| Cooling Face Wash | HUMAN OTC DRUG LABEL | 2 | 84025-282 | CREAM | 4 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| Men Care Body Wash | HUMAN OTC DRUG LABEL | 2 | 84025-296 | CREAM | 3 mg | CUTANEOUS | OTC Monograph Drug | 5 sections |
| Microlax Enema | HUMAN OTC DRUG LABEL | 1 | 84177-0020 | ENEMA | 625 mg | RECTAL | unapproved drug other | 8 sections |