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2-Thiophenemethanol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Thiophenemethanol
IUPAC Name: thiophen-2-ylmethanol
Molecular Formula: C5H6OS
SMILES: C1=CSC(=C1)CO
Inchi: 1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
Inchi Key: ZPHGMBGIFODUMF-UHFFFAOYSA-N
Cas No: 636-72-6

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 69467
Zinc: ZINC157467
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.17
Mass (g/mol) 114.014
Molar Refractivity 30.45
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 48.47
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 206.00 to 207.00
Vapor Pressure (mmHg@25.00 °C) 0.139
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 1.24
iLOGP 1.40
XLOGP3 0.87
WLOGP 1.09
MLOGP 0.46
ESOL Log S -1.56
ESOL Solubility (mg/ml) 3.16
ESOL Solubility (mol/l) 0.028
ESOL Class: esol_class Very soluble
Ali Log S -1.47
Ali Solubility (mg/ml) 3.85
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.44
Silicos-IT Solubility (mg/ml) 4.15
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) -6.38
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.598
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.502
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
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