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Dibenzo(A,H)pyrene

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Dibenzo(A,H)pyrene
IUPAC Name: hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
Molecular Formula: C24H14
SMILES: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC6=CC=CC=C56)C=C3
Inchi: 1S/C24H14/c1-3-7-19-15(5-1)13-17-9-12-22-20-8-4-2-6-16(20)14-18-10-11-21(19)23(17)24(18)22/h1-14H
Inchi Key: RXUSYFJGDZFVND-UHFFFAOYSA-N
Cas No: 189-64-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 9108
Zinc: ZINC2168369
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 302.37
Mass (g/mol) 302.11
Molar Refractivity 105.16
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 6
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 24
Aromatic Heavy Atoms 24
Melting Point (°C) 317
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 6.89
iLOGP 3.17
XLOGP3 7.72
WLOGP 6.89
MLOGP 7.01
ESOL Log S -7.32
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -7.56
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -9.92
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) -2.66
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.808
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.275
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