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alpha-TERPINEOL

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: alpha-TERPINEOL
IUPAC Name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
Molecular Formula: C10H18O
SMILES: CC1=CCC(CC1)C(C)(C)O
Inchi: 1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3
Inchi Key: WUOACPNHFRMFPN-UHFFFAOYSA-N
Cas No: 98-55-5

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 17100
Zinc: ZINC967595
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.25
Mass (g/mol) 154.136
Molar Refractivity 48.80
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 37
Boiling Point (°C@760.00mm Hg) 214.00 to 218.00
Vapor Pressure (mmHg@25.00 °C) 0.028
Vapor Density (Air =1) 5.3
Fraction Csp3 0.80
LogP 2.504
iLOGP 2.51
XLOGP3 3.39
WLOGP 2.50
MLOGP 2.30
ESOL Log S -2.87
ESOL Solubility (mg/ml) 0.21
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.49
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.69
Silicos-IT Solubility (mg/ml) 3.17
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) -4.83
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.652
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.137
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 0
OCT2 inhibitor 0