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4-Isobutylquinoline

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-Isobutylquinoline
IUPAC Name: 4-(2-methylpropyl)quinoline
Molecular Formula: C13H15N
SMILES: CC(C)CC1=CC=NC2=CC=CC=C12
Inchi: 1S/C13H15N/c1-10(2)9-11-7-8-14-13-6-4-3-5-12(11)13/h3-8,10H,9H2,1-2H3
Inchi Key: ZFIHCQGXRHANID-UHFFFAOYSA-N
Cas No: 1333-58-0

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: 74005
Zinc: ZINC13232493
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) 298.00 to 299.00
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 0.31
LogP 3.433
iLOGP 2.50
XLOGP3 3.84
WLOGP 3.43
MLOGP 2.99
ESOL Log S -3.80
ESOL Solubility (mg/ml) 0.029
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.81
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) -4.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.907
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.803
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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