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(S)-(-)-Ethyl Leucate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (S)-(-)-Ethyl Leucate
IUPAC Name: ethyl (2S)-2-hydroxy-4-methylpentanoate
Molecular Formula: C5H12OS
SMILES: CCOC(=O)C(CC(C)C)O
Inchi: 1S/C8H16O3/c1-4-11-8(10)7(9)5-6(2)3/h6-7,9H,4-5H2,1-3H3/t7-/m0/s1
Inchi Key: QRHOWVDPHIXNEN-ZETCQYMHSA-N
Cas No: 60856-85-1

Functional Group

Esters
Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 13237362
Zinc: ZINC5857405
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 120.21
Mass (g/mol) 160.11
Molar Refractivity 35.24
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings
TPSA 59.03
Hetero Atoms 3
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 197.40 
Vapor Pressure (mmHg@25.00 °C) 0.097
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.956
iLOGP 1.69
XLOGP3 1.06
WLOGP 0.93
MLOGP 1.16
ESOL Log S -1.12
ESOL Solubility (mg/ml) 9.1
ESOL Solubility (mol/l) 0.076
ESOL Class: esol_class Very soluble
Ali Log S -1.89
Ali Solubility (mg/ml) 1.55
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -0.64
Silicos-IT Solubility (mg/ml) 27.3
Silicos-IT Solubility (mol/l) 0.23
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.28
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.738
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.063
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