| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2005 | 23 | No |
Popular Name: Warfarin Warfarin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 129-06-6 , 5543-58-8 , 6/6/129 , 773005-79-1 , 81-81-2 , 81-81-2, 2610-86-8 [warfa , 81-81-2, 2610-86-8 [warfarin potassium], 129-06-6 [warfarin sodium]
(R)-(+)-4-Hydroxy-3-(3-oxo-1-phenybutyl)-2H-1-benzopyran-2-one
129-06-6; CPD000058849; SAM002554882; WARFARIN SODIUM
2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-
3-(¦Á-Acetonylbenzyl)-4-hydroxycoumarin sodium salt
4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-chromen-2-one
CPD000058849; SAM002554882; WARFARIN SODIUM
EPA Pesticide Chemical Code 086002
sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate propan-2-ol
sodium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate
Warfarin sodium (contains Isopropyl Alcohol)
Warfarin sodium(8% Isopropanol)
Warfarin titrated to an INR of 2.5-3.0
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.03 | 9.53 | -53.12 | 0 | 4 | -1 | 70 | 307.325 | 4 | ↓ |
| Mid Mid (pH 6-8) | 3.03 | 8.5 | -11.58 | 1 | 4 | 0 | 68 | 308.333 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 3.03 | 9.3 | -22.82 | 1 | 4 | 0 | 68 | 308.333 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 4.213 | Bitter DB |
| MP | 228 - 230 | Enamine Building Blocks |
| MP | 228...230 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| biological_use | Anticoagulant | IBScreen Bioactives |
| Therapy | anticoagulant, rodenticide | SMDC Iconix |
| biological_use | Anticoagulant | IBScreen Bioactives |
| mechanism | Clotting factor sythesis inhibitor | IBScreen Bioactives |
| mechanism | Depletes clotting factor-IX | IBScreen Bioactives |
| mechanism | Depletes clotting factor-VII | IBScreen Bioactives |
| mechanism | Depletes clotting factor-X | IBScreen Bioactives |
| mechanism | Interferes withsynthesis of menadione-dependent clotting factors | IBScreen Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : A-4087; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER; 1 Sodium | NIH Clinical Collection via PubChem |
| biological_use | Orally active anticoagulant which depresses synthesis of vitamin K-dependent coagulation factors. | IBScreen Bioactives |
| mechanism | Prothrombin depletor | IBScreen Bioactives IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: A-4087; SALT: 1 Sodium; SUPPLIER_COMMENTS: WHITE POWDER | NIH Clinical Collection via PubChem |
| biological_use | Used in treatment and prophylaxis of thromboembolic disorders | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ALBU-1-E | Serum Albumin (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5400 | 0.32 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ALBU_HUMAN | P02768 | Serum Albumin, Human | 2000 | 0.35 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| HDL-mediated lipid transport | |
| Platelet degranulation | |
| Recycling of bile acids and salts | |
| Scavenging of heme from plasma | |
| Transport of organic anions |
