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Phenprocoumon

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Phenprocoumon
IUPAC Name: 4-hydroxy-3-(1-phenylpropyl)chromen-2-one
Molecular Formula: C18H16O3
SMILES: CCC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
Inchi: 1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
Inchi Key: DQDAYGNAKTZFIW-UHFFFAOYSA-N
Cas No: 435-97-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 54680692
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 280.32
Mass (g/mol) 280.11
Molar Refractivity 83.57
Net Charge
HBD 1
HBA 3
Rt Bonds 3
Rings
TPSA 50.44
Hetero Atoms
Heavy Atoms 21
Aromatic Heavy Atoms 16
Melting Point (°C) 179.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP
iLOGP 2.77
XLOGP3 3.62
WLOGP 4.04
MLOGP 3.20
ESOL Log S -4.22
ESOL Solubility (mg/ml) 0.017
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.37
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -6.39
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.44
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.2
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.13
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0