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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 2487 | 110-15-6 |
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| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -6.522 | Moderate | 0.67 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.738 | Moderate | 0.67 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 2.624 | 10^-6 cm/s | Moderate | 0.67 |
| dh-clint | Dog hepatocyte intrinsic clearance | 0.097 | uL/min/10^6 cells | Moderate | 0.67 |
| dppb | Dog plasma protein binding (% unbound) | 78.560 | % | Moderate | 0.67 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 94.930 | % | Moderate | 0.67 |
| herg | hERG pIC50 | 3.678 | pIC50 | Moderate | 0.67 |
| hh-clint | Human hepatocyte intrinsic clearance | 1.279 | uL/min/10^6 cells | Moderate | 0.67 |
| hlm-clint | Human liver microsomal intrinsic clearance | 4.345 | uL/min/mg protein | Moderate | 0.67 |
| hppb | Human plasma protein binding (% unbound) | 74.780 | % | Moderate | 0.67 |
| kinase-safety-class | ACVR2A,ACVR2B,ACVRL1,ALK,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,CSF1R,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,GSK3B,IKBKB,ITK,JAK1,JAK2,JAK3,KDR,MAP2K6,MAP3K14,MAP3K21,MAP3K7,MAP4K1,MAPK10,MAPK12,MAPK7,MAPK9,MAPKAPK2,MTOR,NTRK2,PDK1,PDK2,PDK4,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIM2,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK,ULK1,ULK2,ZAP70 | 61 | |||
| kinase-selectivity-class | AXL,BRAF,CDK9,EIF2AK3,EPHB4,ERBB2,GRK2,MAP2K6,MAP3K14,MAPK7,PRKDC,STK33,TEK,TGFBR1,ZAP70 | 15 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.264 | Moderate | 0.67 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 0.154 | Moderate | 0.67 | |
| mppb | Mouse plasma protein binding (% unbound) | 99.970 | Moderate | 0.67 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.002 | Moderate | 0.67 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 96.930 | % | Moderate | 0.67 |
| rh-clint | Rat hepatocyte intrinsic clearance | 0.372 | uL/min/10^6 cells | Moderate | 0.67 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 98.940 | % | Moderate | 0.67 |
| rppb | Rat plasma protein binding (% unbound) | 98.480 | % | Moderate | 0.67 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 737.904 | uM | Moderate | 0.67 |
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| Source | Code | Description |
|---|---|---|
| CHEBI has role | CHEBI:27027 | micronutrient |
| CHEBI has role | CHEBI:49201 | anti-ulcer drug |
| CHEBI has role | CHEBI:50733 | nutraceutical |
| CHEBI has role | CHEBI:66987 | radiation protective agent |
| CHEBI has role | CHEBI:78675 | fundamental metabolite |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Iron deficiency anemia | indication | 87522002 | |
| Peptic ulcer | contraindication | 13200003 | DOID:750 |
| Primary hyperoxaluria | contraindication | 17901006 | DOID:2977 |
| Gastroenteritis | contraindication | 25374005 | DOID:2326 |
| Hemosiderosis | contraindication | 39011001 | DOID:12119 |
| Hemolytic anemia | contraindication | 61261009 | DOID:583 |
| Ulcerative colitis | contraindication | 64766004 | DOID:8577 |
| Anemia due to enzyme deficiency | contraindication | 111577008 | |
| Hb SS disease | contraindication | 127040003 | DOID:10923 |
| Diverticular disease | contraindication | 397881000 | |
| Hemochromatosis | contraindication | 399187006 | DOID:2352 |
| Repeated Blood Transfusions | contraindication |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 3.81 | acidic |
| pKa2 | 5.28 | acidic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Egl nine homolog 1 | Enzyme | IC50 | 5.52 | CHEMBL | |||||
| Succinate receptor 1 | GPCR | AGONIST | EC50 | 4.70 | IUPHAR |
| ID | Source |
|---|---|
| 4028568 | VUID |
| N0000178335 | NUI |
| 4028568 | VANDF |
| C0075429 | UMLSCUI |
| CHEBI:15741 | CHEBI |
| SIN | PDB_CHEM_ID |
| CHEMBL576 | ChEMBL_ID |
| 1110 | PUBCHEM_CID |
| DB00139 | DRUGBANK_ID |
| D019802 | MESH_DESCRIPTOR_UI |
| 3637 | IUPHAR_LIGAND_ID |
| AB6MNQ6J6L | UNII |
| 37255 | RXNORM |
| NOCODE | MMSL |
| 002404 | NDDF |
| 60376006 | SNOMEDCT_US |
| AB6MNQ6J6L | INXIGHT DRUGS |
| Product | Category | Ingredients | NDC | Form | Quantity | Route | Marketing | Label |
|---|---|---|---|---|---|---|---|---|
| Niferex | HUMAN PRESCRIPTION DRUG LABEL | 7 | 75854-344 | TABLET | 150 mg | ORAL | unapproved drug other | 12 sections |