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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-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-ol
Molecular Formula: C8H10O
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/t9-/m0/s1
Inchi Key: WUOACPNHFRMFPN-VIFPVBQESA-N
Cas No: 7785-53-7

Functional Group

Alcohols
Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 442501
Zinc: ZINC967799
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.16
Mass (g/mol) 154.136
Molar Refractivity 37.38
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) 30.00 to 31.00
Boiling Point (°C@760.00mm Hg) 217.5
Vapor Pressure (mmHg@25.00 °C) 0.028
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 2.504
iLOGP 1.69
XLOGP3 1.42
WLOGP 1.42
MLOGP 1.87
ESOL Log S -1.92
ESOL Solubility (mg/ml) 1.47
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -1.45
Ali Solubility (mg/ml) 4.34
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -2.21
Silicos-IT Solubility (mg/ml) 0.75
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) -6.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.652
CYP1A2 Inhibitor 1
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