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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 3401 | 70-26-8 |
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| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -1.254 | High | 0.86 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 2.541 | High | 0.86 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 0.843 | 10^-6 cm/s | High | 0.86 |
| dh-clint | Dog hepatocyte intrinsic clearance | 1.500 | uL/min/10^6 cells | High | 0.86 |
| dppb | Dog plasma protein binding (% unbound) | 91.570 | % | High | 0.86 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 39.840 | % | High | 0.86 |
| herg | hERG pIC50 | 5.319 | pIC50 | High | 0.86 |
| hh-clint | Human hepatocyte intrinsic clearance | 1.172 | uL/min/10^6 cells | High | 0.86 |
| hlm-clint | Human liver microsomal intrinsic clearance | 8.954 | uL/min/mg protein | High | 0.86 |
| hppb | Human plasma protein binding (% unbound) | 93.160 | % | High | 0.86 |
| kinase-safety-class | ACVR2A,ACVR2B,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,GRK2,IKBKB,ITK,JAK3,KDR,MAP2K6,MAP3K21,MAP3K7,MAPK10,MAPK7,MAPKAPK2,NTRK1,NTRK2,PDK2,PDK4,PIM2,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,ZAP70 | 40 | |||
| kinase-selectivity-class | AXL,CAMK2D,CDK4,CDK9,CHUK,EIF2AK3,GRK2,MAP2K6,MAPK7,STK33,SYK,TEK,TGFBR1 | 13 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 3.006 | High | 0.86 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 1.770 | High | 0.86 | |
| mppb | Mouse plasma protein binding (% unbound) | 97.130 | High | 0.86 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 1.135 | High | 0.86 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 95.580 | % | High | 0.86 |
| rh-clint | Rat hepatocyte intrinsic clearance | 4.305 | uL/min/10^6 cells | High | 0.86 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 76.270 | % | High | 0.86 |
| rppb | Rat plasma protein binding (% unbound) | 98.560 | % | High | 0.86 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 425.598 | uM | High | 0.86 |
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| Source | Code | Description |
|---|---|---|
| CHEBI has role | CHEBI:62868 | hepatoprotective agent |
| CHEBI has role | CHEBI:75771 | mouse metabolite |
| CHEBI has role | CHEBI:84735 | algal metabolite |
| CHEBI has role | CHEBI:76971 | <em>Escherichia coli</em> metabolite |
| CHEBI has role | CHEBI:77746 | human metabolite |
| CHEBI has role | CHEBI:83056 | <em>Daphnia magna</em> metabolite |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Female Facial Hirsutism | indication | ||
| Eruption of skin | contraindication | 271807003 | DOID:0050486 |
| Skin irritation | contraindication | 367466007 |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 1.85 | acidic |
| pKa2 | 10.19 | Basic |
| pKa3 | 9.23 | Basic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| G-protein coupled receptor family C group 6 member A | GPCR | AGONIST | EC50 | 4 | IUPHAR |
| ID | Source |
|---|---|
| N0000006781 | NUI |
| D08302 | KEGG_DRUG |
| 4020565 | VANDF |
| C0029277 | UMLSCUI |
| CHEBI:18257 | CHEBI |
| ORN | PDB_CHEM_ID |
| CHEMBL446143 | ChEMBL_ID |
| 6262 | PUBCHEM_CID |
| DB00129 | DRUGBANK_ID |
| D009952 | MESH_DESCRIPTOR_UI |
| 6167 | INN_ID |
| E524N2IXA3 | UNII |
| 314709 | RXNORM |
| 003541 | NDDF |
| 725 | IUPHAR_LIGAND_ID |
| 8514004 | SNOMEDCT_US |
| E524N2IXA3 | INXIGHT DRUGS |
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