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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 4611 | 57-11-4 |
| Molecule | Description |
|---|---|
|
Synonyms:
|
|
None
None
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 5.935 | Moderate | 0.71 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 10.162 | Moderate | 0.71 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 0.013 | 10^-6 cm/s | Moderate | 0.71 |
| dh-clint | Dog hepatocyte intrinsic clearance | 1358.313 | uL/min/10^6 cells | Moderate | 0.71 |
| dppb | Dog plasma protein binding (% unbound) | 0 | % | Moderate | 0.71 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 0.010 | % | Moderate | 0.71 |
| herg | hERG pIC50 | 4.499 | pIC50 | Moderate | 0.71 |
| hh-clint | Human hepatocyte intrinsic clearance | 4325.138 | uL/min/10^6 cells | Moderate | 0.71 |
| hlm-clint | Human liver microsomal intrinsic clearance | 27.353 | uL/min/mg protein | Moderate | 0.71 |
| hppb | Human plasma protein binding (% unbound) | 0.090 | % | Moderate | 0.71 |
| kinase-safety-class | ACVR2A,ACVR2B,ACVRL1,ALK,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,GSK3B,IKBKB,ITK,JAK1,JAK2,JAK3,MAP2K6,MAP3K14,MAP3K21,MAP3K7,MAPK10,MAPK7,MAPK9,MAPKAPK2,MTOR,NTRK2,PDK1,PDK2,PDK4,PDPK1,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIM2,PLK1,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK,ULK1,ZAP70 | 58 | |||
| kinase-selectivity-class | AKT2,AXL,BRAF,CAMK2A,CDK4,CSNK2A2,EIF2AK3,EPHB4,GRK2,INSR,MAP2K6,MAPK10,MAPK7,MAPK8,MTOR,PDK4,PLK1,PLK2,PLK3,PLK4,PTK2,SIK2,STK33,TEK,TTK,ZAP70 | 26 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.610 | Moderate | 0.71 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 362.243 | Moderate | 0.71 | |
| mppb | Mouse plasma protein binding (% unbound) | 0.010 | Moderate | 0.71 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.050 | Moderate | 0.71 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 0.010 | % | Moderate | 0.71 |
| rh-clint | Rat hepatocyte intrinsic clearance | 238.232 | uL/min/10^6 cells | Moderate | 0.71 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 0.010 | % | Moderate | 0.71 |
| rppb | Rat plasma protein binding (% unbound) | 0.020 | % | Moderate | 0.71 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 0.222 | uM | Moderate | 0.71 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| None | FDA |
None
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 |
|---|---|---|---|---|---|---|
| Appendicolith | 125.80 | 101.60 | 32 | 1789 | 14223 | 110573255 |
| Myasthenia gravis | 117.28 | 101.60 | 33 | 1788 | 21478 | 110566000 |
| Appendicitis | 112.44 | 101.60 | 34 | 1787 | 28430 | 110559048 |
| Blood phosphorus increased | 111.93 | 101.60 | 30 | 1791 | 16310 | 110571168 |
| Hyperphosphataemia | 107.15 | 101.60 | 29 | 1792 | 16352 | 110571126 |
| Blood uric acid increased | 103.74 | 101.60 | 30 | 1791 | 21499 | 110565979 |
None
| Source | Code | Description |
|---|---|---|
| CHEBI has role | CHEBI:76924 | plant metabolite |
| CHEBI has role | CHEBI:77746 | human metabolite |
| CHEBI has role | CHEBI:83056 | <em>Daphnia magna</em> metabolite |
| CHEBI has role | CHEBI:84735 | algal metabolite |
None
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 4.76 | acidic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | Nuclear hormone receptor | IC50 | 5.96 | CHEMBL | |||||
| Peroxisome proliferator-activated receptor gamma | Nuclear hormone receptor | IC50 | 4.52 | CHEMBL | |||||
| Tyrosine-protein phosphatase non-receptor type 1 | Enzyme | IC50 | 5.64 | CHEMBL | |||||
| Fatty acid-binding protein, adipocyte | Cytosolic other | Kd | 4.10 | CHEMBL | |||||
| Peroxisome proliferator-activated receptor delta | Nuclear hormone receptor | IC50 | 5.22 | CHEMBL | |||||
| Histone deacetylase 11 | Enzyme | IC50 | 5.92 | CHEMBL | |||||
| Acetylcholinesterase | Enzyme | Ki | 5.44 | CHEMBL |
| ID | Source |
|---|---|
| D00119 | KEGG_DRUG |
| 4020443 | VUID |
| N0000178989 | NUI |
| 4020443 | VANDF |
| CHEBI:28842 | CHEBI |
| STE | PDB_CHEM_ID |
| CHEMBL46403 | ChEMBL_ID |
| C031183 | MESH_SUPPLEMENTAL_RECORD_UI |
| 3377 | IUPHAR_LIGAND_ID |
| DB03193 | DRUGBANK_ID |
| 4ELV7Z65AP | UNII |
| 1310551 | RXNORM |
| NOCODE | MMSL |
| 003887 | NDDF |
| 259577009 | SNOMEDCT_US |
| 420674004 | SNOMEDCT_US |
| C0038229 | UMLSCUI |
| 5281 | PUBCHEM_CID |
| 4ELV7Z65AP | INXIGHT DRUGS |
| Product | Category | Ingredients | NDC | Form | Quantity | Route | Marketing | Label |
|---|---|---|---|---|---|---|---|---|
| ISA KNOX AGELESS SERUM MAKEUP BASE 10 | HUMAN OTC DRUG LABEL | 6 | 53208-471 | CREAM | 0.18 mL | TOPICAL | OTC monograph not final | 5 sections |
| ISAKNOX AGELESS SERUM MOIST PEARL BASE | HUMAN OTC DRUG LABEL | 6 | 53208-478 | LIQUID | 0.18 mL | TOPICAL | OTC monograph not final | 5 sections |
| Sha-lem | HUMAN OTC DRUG LABEL | 5 | 59862-100 | OINTMENT | 7.25 g | TOPICAL | unapproved drug other | 10 sections |
| Jinhwagwangsu Bubble | HUMAN OTC DRUG LABEL | 1 | 69871-001 | SOAP | 120 mg | TOPICAL | unapproved drug other | 7 sections |
| Obeo Baby Bubble | HUMAN OTC DRUG LABEL | 1 | 69871-002 | SOAP | 120 mg | TOPICAL | unapproved drug other | 7 sections |
| Jinhwagwangsu Hair | HUMAN OTC DRUG LABEL | 1 | 69871-004 | SOAP | 12 g | TOPICAL | unapproved drug other | 7 sections |
| ZENOL POWERFULX RECOVERYCREAM | HUMAN OTC DRUG LABEL | 1 | 70042-0001 | CREAM | 1.50 g | TOPICAL | unapproved drug other | 7 sections |
| RECOVERY | HUMAN OTC DRUG LABEL | 1 | 70042-0002 | CREAM | 1.50 g | TOPICAL | unapproved drug other | 7 sections |
| Doctor Plus | HUMAN OTC DRUG LABEL | 1 | 70042-6001 | CREAM | 1.50 g | TOPICAL | unapproved drug other | 7 sections |
| CELLBN FIRST CARE CLEANSER | HUMAN OTC DRUG LABEL | 1 | 71450-0006 | CREAM | 16 g | TOPICAL | unapproved drug other | 7 sections |
| Anubis Barcelona Spa Line | HUMAN OTC DRUG LABEL | 22 | 83021-305 | CREAM | 1 g | TOPICAL | OTC monograph final | 9 sections |
| Neck Cream | HUMAN OTC DRUG LABEL | 1 | 84575-011 | LIQUID | 1 g | TOPICAL | OTC Monograph Drug | 7 sections |
| Body sprays | HUMAN OTC DRUG LABEL | 1 | 84575-012 | LIQUID | 1 g | TOPICAL | OTC Monograph Drug | 7 sections |
| Himalayan Scrub | HUMAN OTC DRUG LABEL | 1 | 84575-016 | LIQUID | 1 g | TOPICAL | OTC Monograph Drug | 7 sections |
| Body Scrub | HUMAN OTC DRUG LABEL | 1 | 84575-018 | LIQUID | 1 g | TOPICAL | OTC Monograph Drug | 7 sections |
| Avocado Candy Scrub | HUMAN OTC DRUG LABEL | 1 | 84575-044 | LIQUID | 1 g | TOPICAL | OTC Monograph Drug | 7 sections |
| Turmeric Scrub Cream | HUMAN OTC DRUG LABEL | 1 | 84575-045 | LIQUID | 0.86 g | TOPICAL | OTC Monograph Drug | 7 sections |
| tooth powder | HUMAN OTC DRUG LABEL | 1 | 84575-049 | LIQUID | 1 g | TOPICAL | OTC Monograph Drug | 7 sections |
| Antiperspirant | HUMAN OTC DRUG LABEL | 1 | 84575-053 | LIQUID | 0.36 g | TOPICAL | OTC Monograph Drug | 7 sections |
| Turmeric Mud Film Vitamin C | HUMAN OTC DRUG LABEL | 1 | 84575-056 | LIQUID | 0.86 g | TOPICAL | OTC Monograph Drug | 7 sections |
| BATANA | HUMAN OTC DRUG LABEL | 1 | 84575-059 | LIQUID | 1 g | TOPICAL | OTC Monograph Drug | 7 sections |
| Body Gel | HUMAN OTC DRUG LABEL | 1 | 84575-060 | LIQUID | 1.50 g | TOPICAL | OTC Monograph Drug | 7 sections |
| Vaseline Moisturizing Cream | HUMAN OTC DRUG LABEL | 1 | 84575-062 | LIQUID | 1.70 g | TOPICAL | OTC Monograph Drug | 7 sections |
| Hair Removal Cream For Men | HUMAN OTC DRUG LABEL | 1 | 84575-063 | LIQUID | 1.20 g | TOPICAL | OTC Monograph Drug | 7 sections |
| Intimate After Shave For Women | HUMAN OTC DRUG LABEL | 1 | 84575-064 | LIQUID | 1.20 g | TOPICAL | OTC Monograph Drug | 7 sections |
| Papaya Enzyme | HUMAN OTC DRUG LABEL | 1 | 84575-065 | LIQUID | 0.60 g | TOPICAL | OTC Monograph Drug | 7 sections |
| Turmeric Mud Film Vitamin C | HUMAN OTC DRUG LABEL | 1 | 84575-070 | LIQUID | 1.20 g | TOPICAL | OTC Monograph Drug | 7 sections |
| Turmeric Scrub Cream | HUMAN OTC DRUG LABEL | 1 | 84575-071 | LIQUID | 1.20 g | TOPICAL | OTC Monograph Drug | 7 sections |
| iq shield pro 60g goat milk silk | HUMAN OTC DRUG LABEL | 3 | 84764-660 | SOAP | 40 mg | TOPICAL | OTC Monograph Drug | 14 sections |
| turmeric kojic acid product | HUMAN OTC DRUG LABEL | 5 | 84764-705 | SOAP | 180 mg | TOPICAL | OTC Monograph Drug | 12 sections |