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alpha-Pinene oxide

Odors

Receptor Interaction

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

General Information

Common Name: alpha-Pinene oxide
IUPAC Name: 2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
Molecular Formula: C10H16O
SMILES: CC1(C2CC1C3(C(C2)O3)C)C
Inchi: 1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3
Inchi Key: NQFUSWIGRKFAHK-UHFFFAOYSA-N
Cas No: 1686-14-2

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 91508
Zinc: ZINC100019099
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.23
Mass (g/mol) 152.12
Molar Refractivity 44.70
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 4
TPSA 12.53
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 102.00 to 103.00
Vapor Pressure (mmHg@25.00 °C) 0.819
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.21
iLOGP 2.51
XLOGP3 2.13
WLOGP 2.21
MLOGP 2.45
ESOL Log S -2.13
ESOL Solubility (mg/ml) 1.14
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.02
Ali Solubility (mg/ml) 1.44
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.98
Silicos-IT Solubility (mg/ml) 1.58
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.72
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.636
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.137
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 1
OCT2 inhibitor 0