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Isopulegol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isopulegol
IUPAC Name: 5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
Molecular Formula: C13H20O
SMILES: CC1CCC(C(C1)O)C(=C)C
Inchi: 1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3
Inchi Key: ZYTMANIQRDEHIO-UHFFFAOYSA-N
Cas No: 7786-67-6

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 24585
Zinc: ZINC2558675
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 192.30
Mass (g/mol) 154.136
Molar Refractivity 61.48
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 197.00 to 198.00
Vapor Pressure (mmHg@25.00 °C) 0.099
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 2.36
iLOGP 2.81
XLOGP3 3.85
WLOGP 3.51
MLOGP 2.94
ESOL Log S -3.33
ESOL Solubility (mg/ml) 0.091
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.90
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.65
Silicos-IT Solubility (mg/ml) 0.43
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.74
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.534
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.923
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