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2-Acetylthiophene

Odors

Receptor Interaction

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

General Information

Common Name: 2-Acetylthiophene
IUPAC Name: 1-thiophen-2-ylethanone
Molecular Formula: C6H6OS
SMILES: CC(=O)C1=CC=CS1
Inchi: 1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
Inchi Key: WYJOVVXUZNRJQY-UHFFFAOYSA-N
Cas No: 88-15-3

Functional Group

Esters
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 6920
Zinc: ZINC157402
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.18
Mass (g/mol) 126.014
Molar Refractivity 34.51
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 45.31
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 5
Melting Point (°C) 34
Boiling Point (°C@760.00mm Hg) 213
Vapor Pressure (mmHg@25.00 °C) 0.172
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 1.951
iLOGP 1.58
XLOGP3 1.25
WLOGP 1.95
MLOGP 0.75
ESOL Log S -1.81
ESOL Solubility (mg/ml) 1.97
ESOL Solubility (mol/l) 0.016
ESOL Class: esol_class Very soluble
Ali Log S -1.80
Ali Solubility (mg/ml) 2
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.96
Silicos-IT Solubility (mg/ml) 1.38
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.18
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.764
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.449
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0