Quinoline, (1-methylethyl)- Metallic Leafy Green Earthy/ Musty Earthy 1333-53-5 1333-53-5 Earthy Earthy/ Musty Green Leafy Metallic Common Name :Quinoline, (1-methylethyl)- IUPAC Name :4-propan-2-ylquinoline Molecular Formula :C12H13N SMILES :CC(C)C1=CC=NC2=CC=CC=C12 Inchi :1S/C12H13N/c1-9(2)10-7-8-13-12-6-4-3-5-11(10)12/h3-9H,1-2H3 Inchi Key :HFYWOOUKPVJGBA-UHFFFAOYSA-N Cas No :1333-53-5
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 2
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) 277.00 to 279.00 Vapor Pressure (mmHg@25.00 °C) 0.007 Vapor Density (Air =1) >1 Fraction Csp3 0.25 LogP 3.358 iLOGP 2.37 XLOGP3 3.37 WLOGP 3.36 MLOGP 2.72 ESOL Log S -3.53 ESOL Solubility (mg/ml) 0.051 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -3.32 Ali Solubility (mg/ml) 0.08 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
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -4.95 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.982 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 1 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.664 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
