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Thioanisole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Thioanisole
IUPAC Name: methylsulfanylbenzene
Molecular Formula: C7H8S
SMILES: CSC1=CC=CC=C1
Inchi: 1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
Inchi Key: HNKJADCVZUBCPG-UHFFFAOYSA-N
Cas No: 100-68-5

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: 7520
Zinc: ZINC1688763
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 124.20
Mass (g/mol) 124.035
Molar Refractivity 38.16
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings 1
TPSA 25.30
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) -15
Boiling Point (°C@760.00mm Hg) 188.00 to 193.00
Vapor Pressure (mmHg@25.00 °C) 0.662
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 2.409
iLOGP 1.98
XLOGP3 2.74
WLOGP 2.41
MLOGP 2.88
ESOL Log S -2.83
ESOL Solubility (mg/ml) 0.186
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.93
Ali Solubility (mg/ml) 0.15
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.85
Silicos-IT Solubility (mg/ml) 0.18
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.653
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.005
Carcinogenicity (Binary) 1
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