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2-Butyl-5-ethylthiophene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Butyl-5-ethylthiophene
IUPAC Name: 2-butyl-5-ethylthiophene
Molecular Formula: C6H8OS
SMILES: CCCCC1=CC=C(S1)CC
Inchi: 1S/C10H16S/c1-3-5-6-10-8-7-9(4-2)11-10/h7-8H,3-6H2,1-2H3
Inchi Key: ORAPMLHUSQJCQH-UHFFFAOYSA-N
Cas No: 54411-06-2

Functional Group

S-compounds

Drug Likeness

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

Cross References

PubChem: 521504
Zinc: ZINC2510289
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.19
Mass (g/mol) 168.097272
Molar Refractivity 36.57
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 51.94
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 5
Melting Point (°C) 54.00 
Boiling Point (°C@760.00mm Hg) 231.00 
Vapor Pressure (mmHg@25.00 °C) 0.182
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 3.653
iLOGP 1.95
XLOGP3 -2.48
WLOGP 1.87
MLOGP 0.84
ESOL Log S 0.53
ESOL Solubility (mg/ml) 435
ESOL Solubility (mol/l) 3.4
ESOL Class: esol_class Highly soluble
Ali Log S 1.93
Ali Solubility (mg/ml) 11000
Ali Solubility (mol/l) 85.4
Ali Class Highly soluble
Silicos-IT LogSw -2.47
Silicos-IT Solubility (mg/ml) 0.43
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) -8.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.25
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.67
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