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6-Isopropylquinoline

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 6-Isopropylquinoline
IUPAC Name: 6-propan-2-ylquinoline
Molecular Formula: C12H13N
SMILES: CC(C)C1=CC2=C(C=C1)N=CC=C2
Inchi: 1S/C12H13N/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12/h3-9H,1-2H3
Inchi Key: NKCQEIXYLHACJC-UHFFFAOYSA-N
Cas No: 135-79-5

Functional Group

Cyclic
Pyridine

Drug Likeness

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

Cross References

PubChem: 67285
Zinc: ZINC13232537
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 171.24
Mass (g/mol) 171.105
Molar Refractivity 56.32
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 2
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 10
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 100.00 @ 0.50 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.011
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 3.358
iLOGP 2.42
XLOGP3 3.33
WLOGP 3.36
MLOGP 2.72
ESOL Log S -3.50
ESOL Solubility (mg/ml) 0.054
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.28
Ali Solubility (mg/ml) 0.09
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.52
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) -4.98
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.046
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.663
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 1
OCT2 inhibitor 0