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Malic 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: Malic acid
IUPAC Name: 2-hydroxybutanedioic acid
Molecular Formula: C4H6O5
SMILES: C(C(C(=O)O)O)C(=O)O
Inchi: 1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
Inchi Key: BJEPYKJPYRNKOW-UHFFFAOYSA-N
Cas No: 6915-15-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 525
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 134.09
Mass (g/mol) 134.022
Molar Refractivity 26.05
Net Charge
HBD 3
HBA 5
Rt Bonds 3
Rings
TPSA 94.83
Hetero Atoms
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 131.00 to 135.00
Boiling Point (°C@760.00mm Hg) 306.00 to 307.00
Vapor Pressure (mmHg@25.00 °C) 0.000071
Vapor Density (Air =1) 4.6
Fraction Csp3 0.50
LogP
iLOGP -0.01
XLOGP3 -1.26
WLOGP -1.09
MLOGP -1.37
ESOL Log S 0.32
ESOL Solubility (mg/ml) 280
ESOL Solubility (mol/l) 2.09
ESOL Class: esol_class Highly soluble
Ali Log S -0.24
Ali Solubility (mg/ml) 78
Ali Solubility (mol/l) 0.58
Ali Class Very soluble
Silicos-IT LogSw 1.53
Silicos-IT Solubility (mg/ml) 4510
Silicos-IT Solubility (mol/l) 33.7
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.01
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.233
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.844
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