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Lactic 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: Lactic acid
IUPAC Name: 2-hydroxypropanoic acid
Molecular Formula: C3H6O3
SMILES: CC(C(=O)O)O
Inchi: 1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)
Inchi Key: JVTAAEKCZFNVCJ-UHFFFAOYSA-N
Cas No: 50-21-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 612
Zinc: ZINC4658560
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 90.08
Mass (g/mol) 90.032
Molar Refractivity 19.47
Net Charge -1
HBD 2
HBA 3
Rt Bonds 1
Rings
TPSA 57.53
Hetero Atoms 3
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 16.00 to 17.00
Boiling Point (°C@760.00mm Hg) 122.00 @ 15.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.015
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP -0.548
iLOGP 0.52
XLOGP3 -0.72
WLOGP -0.55
MLOGP -0.85
ESOL Log S 0.12
ESOL Solubility (mg/ml) 119
ESOL Solubility (mol/l) 1.32
ESOL Class: esol_class Highly soluble
Ali Log S -0.01
Ali Solubility (mg/ml) 87.6
Ali Solubility (mol/l) 0.97
Ali Class Very soluble
Silicos-IT LogSw 0.98
Silicos-IT Solubility (mg/ml) 866
Silicos-IT Solubility (mol/l) 9.62
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.36
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.625
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.931
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