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Menthyl lactate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Menthyl lactate
IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate
Molecular Formula: C13H24O3
SMILES: CC1CCC(C(C1)OC(=O)C(C)O)C(C)C
Inchi: 1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10?,11+,12-/m1/s1
Inchi Key: UJNOLBSYLSYIBM-SGUBAKSOSA-N
Cas No: 59259-38-0

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 62151
Zinc: ZINC2539653
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 228.33
Mass (g/mol) 228.173
Molar Refractivity 64.94
Net Charge
HBD 1
HBA 3
Rt Bonds 4
Rings 1
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) 38-40
Boiling Point (°C@760.00mm Hg) 302.00 to 303.00
Vapor Pressure (mmHg@25.00 °C) 0.000085
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP 2.371
iLOGP 3.08
XLOGP3 3.75
WLOGP 2.37
MLOGP 2.15
ESOL Log S -3.35
ESOL Solubility (mg/ml) 0.101
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.42
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -1.62
Silicos-IT Solubility (mg/ml) 5.44
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) -5.03
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.641
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.168
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0