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2-Methylthiophene

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Methylthiophene
IUPAC Name: 2-methylthiophene
Molecular Formula: C5H6S
SMILES: CC1=CC=CS1
Inchi: 1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
Inchi Key: XQQBUAPQHNYYRS-UHFFFAOYSA-N
Cas No: 554-14-3

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 11126
Zinc: ZINC2034789 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 98.17
Mass (g/mol) 98.019
Molar Refractivity 29.28
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 28.24
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 5
Melting Point (°C) -63.4
Boiling Point (°C@760.00mm Hg) 112
Vapor Pressure (mmHg@25.00 °C) 30.964001
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 2.057
iLOGP 1.84
XLOGP3 2.33
WLOGP 2.06
MLOGP 1.53
ESOL Log S -2.53
ESOL Solubility (mg/ml) 0.288
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.56
Ali Solubility (mg/ml) 0.27
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.97
Silicos-IT Solubility (mg/ml) 1.05
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) -5.24
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.66
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.808
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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