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Aspartic acid

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Aspartic acid
IUPAC Name: (2S)-2-aminobutanedioic acid
Molecular Formula: C4H7NO4
SMILES: C([C@@H](C(=O)O)N)C(=O)O
Inchi: 1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
Inchi Key: CKLJMWTZIZZHCS-REOHCLBHSA-N
Cas No: 56-84-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 5960
Zinc: ZINC895218
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 133.10
Mass (g/mol) 133.038
Molar Refractivity 27.59
Net Charge -1
HBD 3
HBA 5
Rt Bonds 3
Rings
TPSA 100.62
Hetero Atoms 5
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 270
Boiling Point (°C@760.00mm Hg) 263.00 to 264.00
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP -1.127
iLOGP -0.09
XLOGP3 -3.89
WLOGP -1.13
MLOGP -3.59
ESOL Log S 1.98
ESOL Solubility (mg/ml) 12800
ESOL Solubility (mol/l) 96.3
ESOL Class: esol_class Highly soluble
Ali Log S 2.37
Ali Solubility (mg/ml) 31400
Ali Solubility (mol/l) 236
Ali Class Highly soluble
Silicos-IT LogSw 1.31
Silicos-IT Solubility (mg/ml) 2730
Silicos-IT Solubility (mol/l) 20.5
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.87
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.194
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.683
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