UCSF

ZINC03875543

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 23 No

Other Names:

(-)-Warfarin

(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

(S)-(-)4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-chromen-2-one

(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

(S)-Warfarin

(S)-Warfarin-d5

(S)-Warfarin; 5543-57-7; C20129

()-Warfarin

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)

200 coumarin

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-(-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

45706_FLUKA

45706_RIEDEL

551

5543-56-6

5543-57-7

81-81-2

81-81-2; C01541; Warfarin

A2250_FLUKA

A2250_SIGMA

AC-15978

AC1L1N37

AC1Q6AN3

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

Aldocumar

AR-1E2310

Arab Rat Death

Arab rat deth

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

Bio-0586

BRD-A24514565-001-02-2

BRD-A24514565-236-01-6

BRN 1293536

Brumolin

BSPBio_002026

C01541

C19H16O4

Caswell No. 903

CBDivE_002127

CBDivE_013236

CBKinase1_000192

CBKinase1_012592

CHEBI:10033

CHEMBL1464

Choice

Choice (TN)

CID6691

Co-Rax

Compound 42

Coumadin

Coumadin Tabs

Coumafen

Coumafene

Coumafene [French]

Coumaphen

Coumaphene

Coumarins

Coumefene

Cov-R-Tox

CPD000058849; SAM002554882; WARFARIN SODIUM

D-Con

D08682

DAP000770

DB00682

Dethmor

Dethnel

Dicusat E

DivK1c_000444

Eastern states duocide

EINECS 201-377-6

EINECS 226-907-3

EPA Pesticide Chemical Code 086002

Fasco fascrat powder

Frass-Ratron

HMS1921K07

HMS2092C20

HMS501G06

HSDB 1786

I14-0958

IDI1_000444

INN); Warfarin Potassium (FDA

JAN

JAN); Warfarin Sodium (FDA

Jantoven

KBio1_000444

KBio2_000674

KBio2_003242

KBio2_005810

KBio3_001526

KBioGR_000901

KBioSS_000674

Kumader

Kumadu

Kumatox

Kypfarin

Latka 42

Latka 42 [Czech]

Liqua-tox

LS-55083

Maag Rattentod Cum

Mar-Frin

Marevan

Martin's mar-frin

Maveran

MFCD00006854

MFCD00083223

MFCD00349882

MFCD08063546

MI

MLS001304042

MolPort-001-787-822

Mouse pak

NA

NCGC00094810-01

NCGC00094810-02

NCGC00159398-03

NCGC00178855-01

nchembio.307-comp19

NINDS_000444

NSC 59813

NSC59813

Panwarfin

Place-Pax

Prothromadin

PS104_SUPELCO

QA-4038

rac-Warfarin

Rat & mice bait

Rat-a-way

Rat-B-gon

Rat-Gard

Rat-Kill

Rat-Mix

Rat-o-cide #2

Rat-Ola

Rat-Trol

Ratorex

Ratoxin

Ratron

Ratron G

Rats-no-more

Ratten-Koederrohr

Rattenstreupulver Neu Schacht

Rattenstreupulver new schacht

Rattentraenke

Rattunal

RAX

RCRA waste no. P001

Rcra waste number P001

Ro-Deth

Rodafarin

Rodafarin C

Rodex blox

Rosex

Rough & ready mouse mix

SMP1_000316

SMR000718754

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

SPBio_000870

SPECTRUM1500613

Spectrum2_000935

Spectrum3_000583

Spectrum4_000381

Spectrum5_001751

Spectrum_000194

Spray-trol brand roden-trol

STK364490

Temus W

Tintorane

Tox-Hid

Twin light rat away

UNII-5Q7ZVV76EI

USP

USP)

USP); Warfarin (BAN

USP); Warfarin sodium (FDA

Vampirinip

Vampirinip II

Vampirinip III

W.A.R.F. 42

Waran

Warf 10

Warf 42

WARF compound 42

Warfarat

Warfarin (and salts of)

Warfarin (BAN

Warfarin (INN)

Warfarin Plus

Warfarin plus [discontinued]

Warfarin Q

Warfarin sodium

Warfarin sodium (contains Isopropyl Alcohol)

Warfarin Sodium (FDA

Warfarin Sodium salt

Warfarin sodium(8% Isopropanol)

Warfarin titrated to an INR of 2.5-3.0

Warfarin [BSI:ISO]

Warfarin [INN:BAN]

warfarin(1-)

Warfarin(R)

warfarin; warfarina; warfarine; warfarinum

Warfarina

Warfarina [INN-Spanish]

Warfarine

Warfarine [INN-French]

Warfarine [ISO-French]

WARFARINSODIUM

Warfarinum

Warfarinum [INN-Latin]

Warficide

Warfilone

WLN: T66 BOVJ DYR&1V1 EQ

Zoocoumarin

Zoocoumarin [Netherlands and USSR]

Zoocoumarin [Russian]

Download: MOL2 SDF SMILES Flexibase

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
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

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-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

Activity (Go SEA)

Clustered Target Annotations
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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALBU_HUMAN P02768 Serum Albumin, Human 2000 0.35 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
HDL-mediated lipid transport
Platelet degranulation
Recycling of bile acids and salts
Scavenging of heme from plasma
Transport of organic anions

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