| 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 , 2610-86-8 , 5543-57-7 , 5543-58-8 , 6/6/129 , 791013-22-4 , 81-81-2 , 81-81-2, 2610-86-8 [warfa , 81-81-2, 2610-86-8 [warfarin potassium], 129-06-6 [warfarin sodium]
(S)-(-)4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-chromen-2-one
(S)-Warfarin; 5543-57-7; C20129
129-06-6; CPD000058849; SAM002554882; WARFARIN SODIUM
2610-86-8; Athrombin-K (TN); D01280; Warfarin potassium (JP16)
2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-
2H-1-Benzopyran-2-one,4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-
3-(-Acetonylbenzyl)-4-hydroxycoumarin sodium salt
3-(A-acetonylbenzyl)-4-hydroxycoumarin
3-(alpha-Acetonylbenzyl)-4-hydroXycoumarin
3-(¦Á-Acetonylbenzyl)-4-hydroxycoumarin sodium salt
4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-chromen-2-one
4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one
4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin, 97%
4-Hydroxy-3-[(1s)-3-Oxo-1-Phenylbutyl]-2h-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
warfarin; warfarina; warfarine; warfarinum
| 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 | 9.79 | -44.53 | 0 | 4 | -1 | 70 | 307.325 | 4 | ↓ |
| Ref Reference (pH 7) | 3.03 | 9.63 | -45.04 | 0 | 4 | -1 | 70 | 307.325 | 4 | ↓ |
| Mid Mid (pH 6-8) | 3.03 | 8.59 | -21.61 | 1 | 4 | 0 | 68 | 308.333 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 3.03 | 9.19 | -24.49 | 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 |
| ALOGPS_SOLUBILITY | 4.72e-02 g/l | DrugBank-experimental |
| ALOGPS_SOLUBILITY | 4.77e-02 g/l | DrugBank-approved |
| 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 |
| UniProt Database Links | CP2C9_HUMAN | ChEBI |
| mechanism | Depletes clotting factor-IX | IBScreen Bioactives |
| mechanism | Depletes clotting factor-VII | IBScreen Bioactives |
| mechanism | Depletes clotting factor-X | IBScreen Bioactives |
| PUBCHEM_PATENT_ID | EP0815103A1; EP0914608A1; EP0972034A1; US5433940; WO1991015583A1; WO1991019734A2; WO1992010520A1; WO1992017196A1; WO1993003748A1; WO1993009807A1; WO1993011778A1; WO1994026777A1; WO1995010295A1; WO1995013385A2; WO1995017421A1; WO1995031207A1; WO1996029327A | IBM Patent Data |
| Patent Database Links | EP1438962; EP1625870; EP1719526; EP1743639; EP1894567; EP1925333; EP1942130; EP1990639; US2004072880; US2004162281; US2004254182; US2005008570; US2005038030; US2005090652; US2005101662; US2005124664; US2005143384; US2005186198; US2005234106; US2005267097 | ChEBI |
| H phrase | H360D: May damage the unborn child; H372: Causes damage to organs through prolonged or repeated exposure if inhaled; H412: Harmful to aquatic life with long lasting effects; H300: Fatal if swallowed; H310: Fatal in contact with skin; H330: Fatal if inhale | Acros Organics |
| 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 |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P280: Wear protective gloves/protective clothi | Acros Organics |
| mechanism | Prothrombin depletor | IBScreen Bioactives IBScreen Bioactives |
| R phrase | R61: May cause harm to the unborn child.; R26/27/28: Very toxic by inhalation, in contact with skin and if swallowed.; R48/23/24/25: Toxic : danger of serious damage to health by prolonged exposure through inhalation, in contact with skin and if swallowed | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: A-4087; SALT: 1 Sodium; SUPPLIER_COMMENTS: WHITE POWDER | NIH Clinical Collection via PubChem |
| Hazard | T+: Very toxic | Acros Organics |
| 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 |
