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Isopulegyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isopulegyl acetate
IUPAC Name: [(1R,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] acetate
Molecular Formula: C12H20O2
SMILES: CC1CCC(C(C1)OC(=O)C)C(=C)C
Inchi: 1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m1/s1
Inchi Key: HLHIVJRLODSUCI-ADEWGFFLSA-N
Cas No: 57576-09-7

Functional Group

Acid
Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 94579
Zinc: ZINC1320177
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 196.29
Mass (g/mol) 196.146
Molar Refractivity 58.49
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 85
Boiling Point (°C@760.00mm Hg) 112.00 to 114.00 @ 8.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.025
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 2.93
iLOGP 2.65
XLOGP3 3.53
WLOGP 2.93
MLOGP 2.65
ESOL Log S -3.08
ESOL Solubility (mg/ml) 0.162
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.77
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.16
Silicos-IT Solubility (mg/ml) 1.37
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) -4.99
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.613
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.492
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