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Thioacetic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Thioacetic acid
IUPAC Name: ethanethioic S-acid
Molecular Formula: C2H4OS
SMILES: CC(=O)S
Inchi: 1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)
Inchi Key: DUYAAUVXQSMXQP-UHFFFAOYSA-N
Cas No: 507-09-5

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: 10484
Zinc: ZINC30724274 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 76.12
Mass (g/mol) 75.998
Molar Refractivity 19.86
Net Charge -1
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 55.87
Hetero Atoms 2
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) 17
Boiling Point (°C@760.00mm Hg) 88
Vapor Pressure (mmHg@25.00 °C) 50.41
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 0.892
iLOGP 1.12
XLOGP3 0.30
WLOGP 0.46
MLOGP -0.37
ESOL Log S -0.50
ESOL Solubility (mg/ml) 24
ESOL Solubility (mol/l) 0.316
ESOL Class: esol_class Very soluble
Ali Log S -1.04
Ali Solubility (mg/ml) 7.01
Ali Solubility (mol/l) 0.09
Ali Class Very soluble
Silicos-IT LogSw -0.20
Silicos-IT Solubility (mg/ml) 48.4
Silicos-IT Solubility (mol/l) 0.64
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.55
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.006
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.736
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