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alpha-Terpinyl acetate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

25784876

Gonzalez-Kristeller DC, do Nascimento JB, Galante PA, Malnic B. Identification of agonists for a group of human odorant receptors. Front Pharmacol. 2015 Mar 3;6:35. doi: 10.3389/fphar.2015.00035.

General Information

Common Name: alpha-Terpinyl acetate
IUPAC Name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
Molecular Formula: C12H20O2
SMILES: CC1=CCC(CC1)C(C)(C)OC(=O)C
Inchi: 1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3
Inchi Key: IGODOXYLBBXFDW-UHFFFAOYSA-N
Cas No: 80-26-2

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 111037
Zinc: ZINC391935
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 196.29
Mass (g/mol) 196.146
Molar Refractivity 58.53
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 220.00 
Vapor Pressure (mmHg@25.00 °C) 0.039
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 3.075
iLOGP 2.92
XLOGP3 3.96
WLOGP 3.07
MLOGP 2.65
ESOL Log S -3.35
ESOL Solubility (mg/ml) 0.087
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.21
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.36
Silicos-IT Solubility (mg/ml) 0.86
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.69
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.489
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.952
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