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2-Hexylthiophene

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Hexylthiophene
IUPAC Name: 2-hexylthiophene
Molecular Formula: C10H16S
SMILES: CCCCCCC1=CC=CS1
Inchi: 1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3
Inchi Key: QZVHYFUVMQIGGM-UHFFFAOYSA-N
Cas No: 18794-77-9

Functional Group

Cyclic
S-compounds

Drug Likeness

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

Cross References

PubChem: 87793
Zinc: ZINC2164365
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.30
Mass (g/mol) 168.097
Molar Refractivity 53.32
Net Charge
HBD
HBA 0
Rt Bonds 5
Rings 1
TPSA 28.24
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 5
Melting Point (°C) 41
Boiling Point (°C@760.00mm Hg) 229.00 to 230.00
Vapor Pressure (mmHg@25.00 °C) 0.155
Vapor Density (Air =1) 5.7
Fraction Csp3 0.60
LogP 3.871
iLOGP 3.01
XLOGP3 4.42
WLOGP 3.87
MLOGP 3.22
ESOL Log S -3.67
ESOL Solubility (mg/ml) 0.036
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.73
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.07
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.022
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.673
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