| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2005 | 21 | Yes |
Popular Name: Phenprocoumon Phenprocoumon
Find On: PubMed — Wikipedia — Google
CAS Numbers: 435-97-2 , [435-97-2]
2-hydroxy-3-(1-phenylpropyl)chromen-4-one
2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-phenylpropyl)-
2H-Pyran-2-one, 4-hydroxy-3-[[2-(1-methylethyl)phenyl]thio]-6-(3-methylphenyl)-
3-(1'-Phenyl-propyl)-4-oxycoumarin
3-(1'-Phenyl-propyl)-4-oxycoumarin [German]
3-(1-Phenylpropyl)-4-hydroxycoumarin
3-(alpha-Ethylbenzyl)-4-hydroxycoumarin
3-(alpha-Phenylpropyl)-4-hydroxycoumarin
4-Hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one
4-Hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one
435-97-2; D05457; Liquamar (TN); Phenprocoumon (USAN/INN)
Coumarin, 3-(alpha-ethylbenzyl)-4-hydroxy-
fenprocumon; phenprocoumon; phenprocoumone; phenprocoumonum
Fenprocumone [DCIT];Phenprocoumarol;Phenprocoumarole;Phenprocoumone;Phenprocumone
| 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) | 4.09 | 9.85 | -43.2 | 0 | 3 | -1 | 53 | 279.315 | 3 | ↓ |
| Ref Reference (pH 7) | 4.09 | 9.71 | -44.08 | 0 | 3 | -1 | 53 | 279.315 | 3 | ↓ |
| Mid Mid (pH 6-8) | 4.09 | 9.25 | -15.87 | 1 | 3 | 0 | 50 | 280.323 | 3 | ↓ |
| Mid Mid (pH 6-8) | 4.09 | 8.67 | -13.31 | 1 | 3 | 0 | 50 | 280.323 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.72e-02 g/l | DrugBank-approved |
| ALOGPS_SOLUBILITY | 4.86e-02 g/l | DrugBank-approved |
| PUBCHEM_PATENT_ID | EP0233279A1; EP0233279B1; EP0711838A1; EP0796617A1; US4020159; US5073379; US5077281; US5648096; US5985915; US6074665; US6090570; WO1998040067A1; WO2000045837A1; WO2000059551A1 | IBM Patent Data |
| Patent Database Links | EP1743639; EP1785144; EP1810693; US2007184076; US2007202177; US2008255073 | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 500 | 0.42 | ADME/T ≤ 10μM |
| Q72874-1-V | Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral | Viruses | 800 | 0.41 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.8 | 0.61 | Binding ≤ 1μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.8 | 0.61 | Binding ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 500 | 0.42 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.