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2-Propionylthiophene

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Propionylthiophene
IUPAC Name: 1-thiophen-2-ylpropan-1-one
Molecular Formula: C7H12O2
SMILES: CCC(=O)C1=CC=CS1
Inchi: 1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
Inchi Key: MFPZQZZWAMAHOY-UHFFFAOYSA-N
Cas No: 13679-75-9

Functional Group

S-compounds

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 26179
Zinc: ZINC159604
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 140.03
Molar Refractivity 36.16
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 34.14
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 57
Boiling Point (°C@760.00mm Hg) 225.00 
Vapor Pressure (mmHg@25.00 °C) 0.071
Vapor Density (Air =1) 4.83
Fraction Csp3 0.71
LogP 2.341
iLOGP 1.26
XLOGP3 0.86
WLOGP 1.19
MLOGP 0.71
ESOL Log S -0.98
ESOL Solubility (mg/ml) 13.5
ESOL Solubility (mol/l) 0.105
ESOL Class: esol_class Very soluble
Ali Log S -1.16
Ali Solubility (mg/ml) 8.86
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw -1.35
Silicos-IT Solubility (mg/ml) 5.69
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.47
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.707
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.225
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