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(Z)-gamma-Bisabolene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (Z)-gamma-Bisabolene
IUPAC Name: (4Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene
Molecular Formula: C19H21NO3
SMILES: CC1=CCC(=C(C)CCC=C(C)C)CC1
Inchi: 1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+
Inchi Key: XBGUIVFBMBVUEG-CCEZHUSRSA-N
Cas No: 495-62-5

Functional Group

Alkene

Drug Likeness

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

Cross References

PubChem: 3033866
Zinc: ZINC59588412
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 311.37
Mass (g/mol) 204.188
Molar Refractivity 92.33
Net Charge
HBD
HBA 4
Rt Bonds 7
Rings 1
TPSA 47.89
Hetero Atoms 0
Heavy Atoms 23
Aromatic Heavy Atoms 12
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 261.00 to 263.00
Vapor Pressure (mmHg@25.00 °C) 0.03
Vapor Density (Air =1)
Fraction Csp3 0.26
LogP 5.18
iLOGP 3.40
XLOGP3 3.85
WLOGP 4.06
MLOGP 3.36
ESOL Log S -4.12
ESOL Solubility (mg/ml) 0.024
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.55
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -6.04
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) -5.47
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.756
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 1.871
Carcinogenicity (Binary) 1
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