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Terpinolene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Terpinolene
IUPAC Name: 1-methyl-4-propan-2-ylidenecyclohexene
Molecular Formula: C10H16
SMILES: CC1=CCC(=C(C)C)CC1
Inchi: 1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
Inchi Key: MOYAFQVGZZPNRA-UHFFFAOYSA-N
Cas No: 586-62-9

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 11463
Zinc: ZINC968225
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.23
Mass (g/mol) 136.125
Molar Refractivity 47.12
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) <25
Boiling Point (°C@760.00mm Hg) 183.00 to 185.00
Vapor Pressure (mmHg@25.00 °C) 1.126
Vapor Density (Air =1) 4.7
Fraction Csp3 0.60
LogP 3.453
iLOGP 2.71
XLOGP3 4.47
WLOGP 3.45
MLOGP 3.27
ESOL Log S -3.50
ESOL Solubility (mg/ml) 0.043
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.19
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.46
Silicos-IT Solubility (mg/ml) 0.47
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.96
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.465
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.951
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