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Valine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Valine
IUPAC Name: (2S)-2-amino-3-methylbutanoic acid
Molecular Formula: C5H11NO2
SMILES: CC(C)[C@@H](C(=O)O)N
Inchi: 1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
Inchi Key: KZSNJWFQEVHDMF-BYPYZUCNSA-N
Cas No: 72-18-4

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 6287
Zinc: ZINC895099
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 117.15
Mass (g/mol) 117.079
Molar Refractivity 30.63
Net Charge
HBD 2
HBA 3
Rt Bonds 2
Rings
TPSA 63.32
Hetero Atoms 3
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 300.00 to 315.00
Boiling Point (°C@760.00mm Hg) 213.64
Vapor Pressure (mmHg@25.00 °C) 0.063
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 0.054
iLOGP 1.03
XLOGP3 -2.26
WLOGP 0.05
MLOGP -2.20
ESOL Log S 0.99
ESOL Solubility (mg/ml) 1140
ESOL Solubility (mol/l) 9.76
ESOL Class: esol_class Highly soluble
Ali Log S 1.46
Ali Solubility (mg/ml) 3410
Ali Solubility (mol/l) 29.1
Ali Class Highly soluble
Silicos-IT LogSw 0.29
Silicos-IT Solubility (mg/ml) 227
Silicos-IT Solubility (mol/l) 1.94
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.62
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.607
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.727
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