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Isopulegyl formate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isopulegyl formate
IUPAC Name: (5-methyl-2-prop-1-en-2-ylcyclohexyl) formate
Molecular Formula: C11H18O2
SMILES: CC1CCC(C(C1)OC=O)C(=C)C
Inchi: 1S/C11H18O2/c1-8(2)10-5-4-9(3)6-11(10)13-7-12/h7,9-11H,1,4-6H2,2-3H3
Inchi Key: PPCFFEDGKDEJFV-UHFFFAOYSA-N
Cas No: 10588-15-5

Functional Group

Acid
Esters

Drug Likeness

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

Cross References

PubChem: 114419
Zinc: ZINC6030988
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.26
Mass (g/mol) 182.131
Molar Refractivity 54.08
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 232.00 to 233.00
Vapor Pressure (mmHg@25.00 °C) 0.06
Vapor Density (Air =1)
Fraction Csp3 0.73
LogP 2.54
iLOGP 2.61
XLOGP3 3.54
WLOGP 2.54
MLOGP 2.37
ESOL Log S -3.00
ESOL Solubility (mg/ml) 0.181
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.78
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.76
Silicos-IT Solubility (mg/ml) 3.13
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.90
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.498
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.097
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