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6-Sec-Butylquinoline

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 6-Sec-Butylquinoline
IUPAC Name: 6-butan-2-ylquinoline
Molecular Formula: C13H15N
SMILES: CCC(C)C1=CC2=C(C=C1)N=CC=C2
Inchi: 1S/C13H15N/c1-3-10(2)11-6-7-13-12(9-11)5-4-8-14-13/h4-10H,3H2,1-2H3
Inchi Key: AUBLFWWZTFFBNU-UHFFFAOYSA-N
Cas No: 65442-31-1

Functional Group

Pyridine

Drug Likeness

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

Cross References

PubChem: 103401
Zinc: ZINC5140002
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 185.26
Mass (g/mol) 185.12
Molar Refractivity 61.13
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 2
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 10
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 288.30 
Vapor Pressure (mmHg@25.00 °C) 0.0013
Vapor Density (Air =1)
Fraction Csp3 0.31
LogP 3.748
iLOGP 2.62
XLOGP3 3.87
WLOGP 3.75
MLOGP 2.99
ESOL Log S -3.82
ESOL Solubility (mg/ml) 0.028
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.84
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.93
Silicos-IT Solubility (mg/ml) 0
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) -4.68
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.084
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.071
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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 1
OCT2 inhibitor 0