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(+)-gamma-Gurjunene

Odors

Receptor Interaction

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

General Information

Common Name: (+)-gamma-Gurjunene
IUPAC Name: (1R,3aR,4R,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
Molecular Formula: C8H14O2
SMILES: CC1CCC(C=C2C1CCC2C)C(=C)C
Inchi: 1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3/t11-,12-,13-,14-/m1/s1
Inchi Key: DUYRYUZIBGFLDD-AAVRWANBSA-N
Cas No: 22567-17-5

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 15560285
Zinc: ZINC59200507
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.20
Mass (g/mol) 204.188
Molar Refractivity 40.97
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 2
TPSA 34.14
Hetero Atoms 0
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 276.00 to 277.00
Vapor Pressure (mmHg@25.00 °C) 0.008
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 4.581
iLOGP 1.62
XLOGP3 1.46
WLOGP 1.58
MLOGP 1.04
ESOL Log S -1.38
ESOL Solubility (mg/ml) 5.96
ESOL Solubility (mol/l) 0.042
ESOL Class: esol_class Very soluble
Ali Log S -1.78
Ali Solubility (mg/ml) 2.34
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.77
Silicos-IT Solubility (mg/ml) 2.4
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.13
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.555
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.859
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
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