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l-Isoleucine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: l-Isoleucine
IUPAC Name: (2S,3S)-2-amino-3-methylpentanoic acid
Molecular Formula: C6H13NO2
SMILES: CC[C@H](C)[C@@H](C(=O)O)N
Inchi: 1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
Inchi Key: AGPKZVBTJJNPAG-WHFBIAKZSA-N
Cas No: 73-32-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 6306
Zinc: ZINC3581355
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) 287.00 to 288.00
Boiling Point (°C@760.00mm Hg) 225.77
Vapor Pressure (mmHg@25.00 °C) 0.031
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 0.444
iLOGP 1.29
XLOGP3 -1.72
WLOGP 0.44
MLOGP -1.82
ESOL Log S 0.63
ESOL Solubility (mg/ml) 557
ESOL Solubility (mol/l) 4.25
ESOL Class: esol_class Highly soluble
Ali Log S 0.90
Ali Solubility (mg/ml) 1050
Ali Solubility (mol/l) 8.02
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) -8.32
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.534
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.272
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