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Benzo[a]pyrene

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Benzo[a]pyrene
IUPAC Name: benzo[a]pyrene
Molecular Formula: C20H12
SMILES: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
Inchi: 1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
Inchi Key: FMMWHPNWAFZXNH-UHFFFAOYSA-N
Cas No: 50-32-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 2336
Zinc: ZINC1530818
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 252.31
Mass (g/mol) 252.094
Molar Refractivity 87.65
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 5
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 20
Aromatic Heavy Atoms 20
Melting Point (°C) 176.5
Boiling Point (°C@760.00mm Hg) 495
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1) 8.7
Fraction Csp3 0.00
LogP 5.737
iLOGP 2.87
XLOGP3 5.97
WLOGP 5.74
MLOGP 6.32
ESOL Log S -5.91
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.75
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -8.26
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -3.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.837
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.966
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0