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p-Mentha-1,3,8-triene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: p-Mentha-1,3,8-triene
IUPAC Name: 1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene
Molecular Formula: C10H14
SMILES: CC1=CC=C(CC1)C(=C)C
Inchi: 1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4,6H,1,5,7H2,2-3H3
Inchi Key: XNMPFDIYAMOYRM-UHFFFAOYSA-N
Cas No: 18368-95-1

Functional Group

Alkene

Drug Likeness

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

Cross References

PubChem: 176983
Zinc: ZINC59585784
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 134.22
Mass (g/mol) 134.11
Molar Refractivity 46.65
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings 1
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 196.00 to 197.00  
Vapor Pressure (mmHg@25.00 °C) 0.555
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 3.229
iLOGP 2.58
XLOGP3 3.03
WLOGP 3.23
MLOGP 3.17
ESOL Log S -2.52
ESOL Solubility (mg/ml) 0.41
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.70
Ali Solubility (mg/ml) 0.27
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.24
Silicos-IT Solubility (mg/ml) 0.78
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.511
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.912
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