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(Z)-beta-Ocimene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (Z)-beta-Ocimene
IUPAC Name: (3Z)-3,7-dimethylocta-1,3,6-triene
Molecular Formula: C6H12S2
SMILES: CC(=CCC=C(C)C=C)C
Inchi: 1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8-
Inchi Key: IHPKGUQCSIINRJ-NTMALXAHSA-N
Cas No: 3338-55-4

Functional Group

Alkene

Drug Likeness

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

Cross References

PubChem: 5320250
Zinc: ZINC1531619
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 148.29
Mass (g/mol) 136.125
Molar Refractivity 45.66
Net Charge
HBD
HBA 0
Rt Bonds 4
Rings
TPSA 50.60
Hetero Atoms 0
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 177.00 
Vapor Pressure (mmHg@25.00 °C) 1.56
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 3.475
iLOGP 2.69
XLOGP3 2.53
WLOGP 3.31
MLOGP 2.46
ESOL Log S -2.09
ESOL Solubility (mg/ml) 1.21
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -3.24
Ali Solubility (mg/ml) 0.09
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.75
Silicos-IT Solubility (mg/ml) 2.61
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) -5.41
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.523
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.469
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