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Asparagine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Asparagine
IUPAC Name: (2S)-2,4-diamino-4-oxobutanoic acid
Molecular Formula: C4H8N2O3
SMILES: C([C@@H](C(=O)O)N)C(=O)N
Inchi: 1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
Inchi Key: DCXYFEDJOCDNAF-REOHCLBHSA-N
Cas No: 70-47-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 6267
Zinc: ZINC1529313
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 132.12
Mass (g/mol) 132.053
Molar Refractivity 28.73
Net Charge
HBD 3
HBA 4
Rt Bonds 3
Rings
TPSA 106.41
Hetero Atoms 5
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 234.00 to 235.00
Boiling Point (°C@760.00mm Hg) 438.03 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP
iLOGP -0.26
XLOGP3 -3.41
WLOGP -1.73
MLOGP -3.99
ESOL Log S 1.69
ESOL Solubility (mg/ml) 6430
ESOL Solubility (mol/l) 48.7
ESOL Class: esol_class Highly soluble
Ali Log S 1.75
Ali Solubility (mg/ml) 7480
Ali Solubility (mol/l) 56.6
Ali Class Highly soluble
Silicos-IT LogSw 1.10
Silicos-IT Solubility (mg/ml) 1650
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) -9.53
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.155
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.599
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