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l-Asparagine monohydrate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: l-Asparagine monohydrate
IUPAC Name: (2S)-2,4-diamino-4-oxobutanoic acid;hydrate
Molecular Formula: C4H10N2O4
SMILES: C([C@@H](C(=O)O)N)C(=O)N.O
Inchi: 1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2/t2-;/m0./s1
Inchi Key: RBMGJIZCEWRQES-DKWTVANSSA-N
Cas No: 5794-13-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 170358
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.13
Mass (g/mol) 150.064
Molar Refractivity 31.78
Net Charge
HBD 4
HBA 5
Rt Bonds 3
Rings
TPSA 115.64
Hetero Atoms
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) 232.00 to 235.00
Boiling Point (°C@760.00mm Hg) 437.00 to 439.00
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP
iLOGP -0.38
XLOGP3 -3.88
WLOGP -1.79
MLOGP -4.80
ESOL Log S 1.87
ESOL Solubility (mg/ml) 11200
ESOL Solubility (mol/l) 74.4
ESOL Class: esol_class Highly soluble
Ali Log S 2.05
Ali Solubility (mg/ml) 16700
Ali Solubility (mol/l) 111
Ali Class Highly soluble
Silicos-IT LogSw 1.10
Silicos-IT Solubility (mg/ml) 1880
Silicos-IT Solubility (mol/l) 12.5
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.97
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding -0.01
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.45
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