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Lactate

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: Lactate
IUPAC Name: 2-hydroxypropanoate
Molecular Formula: C3H6O3
SMILES: CC(C(=O)[O-])O
Inchi: 1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1
Inchi Key: JVTAAEKCZFNVCJ-UHFFFAOYSA-M
Cas No: 113-21-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 91435
Zinc: ZINC4658560
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 89.07
Mass (g/mol) 89.024
Molar Refractivity 17.53
Net Charge -1
HBD 1
HBA 3
Rt Bonds 1
Rings
TPSA 60.36
Hetero Atoms 3
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP -0.548
iLOGP 0.75
XLOGP3 -0.72
WLOGP -1.88
MLOGP -0.85
ESOL Log S 0.13
ESOL Solubility (mg/ml) 119
ESOL Solubility (mol/l) 1.34
ESOL Class: esol_class Highly soluble
Ali Log S -0.07
Ali Solubility (mg/ml) 75.5
Ali Solubility (mol/l) 0.85
Ali Class Very soluble
Silicos-IT LogSw 0.98
Silicos-IT Solubility (mg/ml) 857
Silicos-IT Solubility (mol/l) 9.62
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.35
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.465
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.426
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