OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Leucine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Leucine
IUPAC Name: (2S)-2-amino-4-methylpentanoic acid
Molecular Formula: C6H13NO2
SMILES: CC(C)C[C@@H](C(=O)O)N
Inchi: 1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
Inchi Key: ROHFNLRQFUQHCH-YFKPBYRVSA-N
Cas No: 61-90-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 6106
Zinc: ZINC3645145
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 131.17
Mass (g/mol) 131.095
Molar Refractivity 35.44
Net Charge
HBD 2
HBA 3
Rt Bonds 3
Rings
TPSA 63.32
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 293.00 to 294.00
Boiling Point (°C@760.00mm Hg) 563
Vapor Pressure (mmHg@25.00 °C) 0.031
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 0.444
iLOGP 1.14
XLOGP3 -1.52
WLOGP 0.44
MLOGP -1.82
ESOL Log S 0.50
ESOL Solubility (mg/ml) 417
ESOL Solubility (mol/l) 3.18
ESOL Class: esol_class Highly soluble
Ali Log S 0.70
Ali Solubility (mg/ml) 652
Ali Solubility (mol/l) 4.97
Ali Class Highly soluble
Silicos-IT LogSw -0.14
Silicos-IT Solubility (mg/ml) 96.1
Silicos-IT Solubility (mol/l) 0.73
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.18
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.646
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.393
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 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0