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D-Alanine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: D-Alanine
IUPAC Name: (2R)-2-aminopropanoic acid
Molecular Formula: C3H7NO2
SMILES: C[C@H](C(=O)O)N
Inchi: 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
Inchi Key: QNAYBMKLOCPYGJ-UWTATZPHSA-N
Cas No: 338-69-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 71080
Zinc: ZINC4658556 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 89.09
Mass (g/mol) 89.048
Molar Refractivity 21.01
Net Charge
HBD 2
HBA 3
Rt Bonds 1
Rings
TPSA 63.32
Hetero Atoms 3
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 291.00 to 292.00
Boiling Point (°C@760.00mm Hg) 292
Vapor Pressure (mmHg@25.00 °C) 0.066
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP -0.582
iLOGP 0.33
XLOGP3 -2.96
WLOGP -0.58
MLOGP -3.06
ESOL Log S 1.54
ESOL Solubility (mg/ml) 3080
ESOL Solubility (mol/l) 34.5
ESOL Class: esol_class Highly soluble
Ali Log S 2.19
Ali Solubility (mg/ml) 13800
Ali Solubility (mol/l) 155
Ali Class Highly soluble
Silicos-IT LogSw 0.77
Silicos-IT Solubility (mg/ml) 523
Silicos-IT Solubility (mol/l) 5.87
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.95
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.39
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.2
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