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alpha-Ocimene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: alpha-Ocimene
IUPAC Name: (3E)-3,7-dimethylocta-1,3,7-triene
Molecular Formula: C10H16
SMILES: CC(=C)CCC=C(C)C=C
Inchi: 1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+
Inchi Key: XJPBRODHZKDRCB-CSKARUKUSA-N
Cas No: 27400-71-1

Functional Group

Alkene

Drug Likeness

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

Cross References

PubChem: 5320249
Zinc: ZINC2581958
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.23
Mass (g/mol) 136.125
Molar Refractivity 48.76
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 177.00 to 178.00
Vapor Pressure (mmHg@25.00 °C) 1.405
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 3.475
iLOGP 2.80
XLOGP3 4.26
WLOGP 3.48
MLOGP 3.56
ESOL Log S -3.17
ESOL Solubility (mg/ml) 0.092
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.97
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.04
Silicos-IT Solubility (mg/ml) 1.24
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.638
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.996
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