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3-Mercaptopropionic acid

Odors

Receptor Interaction

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

General Information

Common Name: 3-Mercaptopropionic acid
IUPAC Name: 3-sulfanylpropanoic acid
Molecular Formula: C3H6O2S
SMILES: C(CS)C(=O)O
Inchi: 1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
Inchi Key: DKIDEFUBRARXTE-UHFFFAOYSA-N
Cas No: 107-96-0

Functional Group

Acid
Sulfides

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 6514
Zinc: ZINC3860582
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 106.14
Mass (g/mol) 106.009
Molar Refractivity 26.24
Net Charge -1
HBD 1
HBA 2
Rt Bonds 2
Rings
TPSA 76.10
Hetero Atoms 3
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 17.00 to 18.00
Boiling Point (°C@760.00mm Hg) 216.00 to 218.00
Vapor Pressure (mmHg@25.00 °C) 0.051
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 0.391
iLOGP 0.82
XLOGP3 0.43
WLOGP 0.39
MLOGP 0.03
ESOL Log S -0.64
ESOL Solubility (mg/ml) 24.5
ESOL Solubility (mol/l) 0.231
ESOL Class: esol_class Very soluble
Ali Log S -1.60
Ali Solubility (mg/ml) 2.69
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -0.10
Silicos-IT Solubility (mg/ml) 83.3
Silicos-IT Solubility (mol/l) 0.79
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.64
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.203
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.57
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