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p-Mentha-1,5,8-triene

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: p-Mentha-1,5,8-triene
IUPAC Name: 2-methyl-5-prop-1-en-2-ylcyclohexa-1,3-diene
Molecular Formula: C5H10OS
SMILES: CC1=CCC(C=C1)C(=C)C
Inchi: 1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-6,10H,1,7H2,2-3H3
Inchi Key: NJLNIOKPXKKALD-UHFFFAOYSA-N
Cas No: 21195-59-5

Functional Group

Hydrocarbons

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 527424
Zinc: ZINC136655691
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 118.20
Mass (g/mol) 134.11
Molar Refractivity 34.32
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 55.87
Hetero Atoms 0
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 179.00 to 180.00
Vapor Pressure (mmHg@25.00 °C) 1.277
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 3.085
iLOGP 1.34
XLOGP3 0.57
WLOGP 1.28
MLOGP 1.01
ESOL Log S -0.80
ESOL Solubility (mg/ml) 18.7
ESOL Solubility (mol/l) 0.159
ESOL Class: esol_class Very soluble
Ali Log S -1.32
Ali Solubility (mg/ml) 5.71
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -1.11
Silicos-IT Solubility (mg/ml) 9.07
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.62
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.549
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.171
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