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Allylbenzene

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Evidences:

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

General Information

Common Name: Allylbenzene
IUPAC Name: prop-2-enylbenzene
Molecular Formula: C9H10
SMILES: C=CCC1=CC=CC=C1
Inchi: 1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
Inchi Key: HJWLCRVIBGQPNF-UHFFFAOYSA-N
Cas No: 300-57-2

Functional Group

Cyclic

Drug Likeness

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

Cross References

PubChem: 9309
Zinc: ZINC1561526
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 118.18
Mass (g/mol) 118.078
Molar Refractivity 40.55
Net Charge
HBD
HBA 0
Rt Bonds 2
Rings 1
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.11
LogP 2.415
iLOGP 2.19
XLOGP3 3.23
WLOGP 2.42
MLOGP 4.08
ESOL Log S -2.97
ESOL Solubility (mg/ml) 0.127
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.90
Ali Solubility (mg/ml) 0.15
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.20
Silicos-IT Solubility (mg/ml) 0.08
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.516
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.308
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0