UCSF

ZINC84589076

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2013 0 No

Popular Name: Warfarin Warfarin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 129-06-6 , 2610-86-8 , 5543-57-7 , 5543-58-8 , 773005-79-1 , 81-81-2

Other Names:

(phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarin;(phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine;(S)-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2-benzopyrone;1-(4'-Hydroxy-3'-coumarinyl)-1-phenyl-3-butanone;200 Coumarin;3-(1'-Phenyl-2'-acetylethyl)-4-hydroxycoumarin

(Phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine; 1-(4'-Hydroxy-3'-coumarinyl)-1-phenyl-3-butanone; 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-; 3-(1'-Phenyl-2'-acetylethyl)-4-hydroxycoumarin; 3-(alpha-Phenyl-beta-acetylaethyl)-4-hydroxycumar

(R)-(+)-4-Hydroxy-3-(3-oxo-1-phenybutyl)-2H-1-benzopyran-2-one

(R)-Warfarin

(R)-Warfarin-d5

(S)-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2-benzopyrone;(phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarin;(phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine;1-(4'-Hydroxy-3'-coumarinyl)-1-phenyl-3-butanone;200 Coumarin;3-(1'-Phenyl-2'-acetylethyl)-4-hydroxycoumarin

farin

129-06-6; CPD000058849; SAM002554882; WARFARIN SODIUM

2,4-Dioxo-3-(alpha-acetonylbenzyl)-dihydro-benzopyran thallium salt; 2H-1-Benzopyran-2,4(3H)-dione, 3-(3-oxo-1-phenylbutyl)-, ion(1-), thallium(1+); 3-(3-Oxo-1-phenylbutyl)-2H-1-benzopyran-2,4(3H)-dione thallium(1+); LS-39275; PTS (pesticide)

2610-86-8; Athrombin-K (TN); D01280; Warfarin potassium (JP16)

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

4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one

4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin, 97%

551

81-81-2; C01541; Warfarin

81-81-2; Choice (TN); D08682; Warfarin (INN); Warfarine

Acid (enol) warfarin; Coumarin, 4-hydroxy-3-(alpha-(2-hydroxyallyl)benzyl)-; LS-55210; Microcrystalline warfarin; Microfarin

Aldocumar

Athrombin

Athrombin-K

Athrombine-K

Banarat; Benzenesulfonamide, 4-amino-N-2-quinoxalinyl-, mixt. with 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one; Eraze; LS-31282; MR-100; Place-pax; Prolin; Sulfaquinoxaline mixture with warfarin; Warfarin Q concentrate; Warfarin-S

BRD-A24514565-236-01-6

Brumolin

Co-Rax

Coumadin

Coumadin Tabs

Coumafen

Coumafene

Coumaphen

Coumaphene

Coumarins

Coumefene

CPD000058849; SAM002554882; WARFARIN SODIUM

D-Con

Dethmor

Dethnel

Dicusat E

Frass-Ratron

INN); Warfarin Potassium (FDA

JAN

JAN); Warfarin Sodium (FDA

Jantoven

Kumader

Kumadu

Kumatox

Kypfarin

Latka 42

Mar-Frin

Marevan

Maveran

MFCD00006854

MFCD00083223

MFCD00349882

MFCD08063545

MI

NA

Panwarfin

Place-Pax

Prothromadin

QA-4038

Ratron

RAX

Rosex

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

Sofarin

Solfarin

Sorexa Plus

Temus W

Tintorane

Tox-Hid

USP

USP)

USP); Warfarin (BAN

USP); Warfarin sodium (FDA

Vampirinip

Vampirinip II

Vampirinip III

Waran

Warf 10

Warf 42

Warfarat

Warfarin (BAN

Warfarin Plus

Warfarin Q

Warfarin sodium

Warfarin sodium (contains Isopropyl Alcohol)

Warfarin Sodium (FDA

Warfarin Sodium salt

Warfarin sodium(8% Isopropanol)

warfarin(1-)

warfarin; warfarina; warfarine; warfarinum

Warfarine

Warfarinsodium

Warficide

Warfilone

Zoocoumarin

Annotations

Vendors

Physical Representations

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

Vendor Notes

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-approved
ALOGPS_SOLUBILITY 4.77e-02 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
biological_use Anticoagulant IBScreen Bioactives 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
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
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

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.