1-Butanamine, 3-methyl-N-(3-methylbutylidene)- Sweet Sea Oily Fishy Cocoa Burnt 35448-31-8 35448-31-8 Burnt Cocoa Fishy Oily Sea Sweet Common Name :1-Butanamine, 3-methyl-N-(3-methylbutylidene)- IUPAC Name :3-methyl-N-(3-methylbutyl)butan-1-imine Molecular Formula :C10H21N SMILES :CC(C)CCN=CCC(C)C Inchi :1S/C10H21N/c1-9(2)5-7-11-8-6-10(3)4/h7,9-10H,5-6,8H2,1-4H3 Inchi Key :WYNULUURQZBBSK-UHFFFAOYSA-N Cas No :35448-31-8
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 155.28 Mass (g/mol) 155.167 Molar Refractivity 53.87 Net Charge 1 HBD HBA 1 Rt Bonds 5 Rings TPSA 12.36 Hetero Atoms 1 Heavy Atoms 11 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 145.00 to 148.00 Vapor Pressure (mmHg@25.00 °C) 0.239 Vapor Density (Air =1) Fraction Csp3 0.90 LogP 3.149 iLOGP 3.01 XLOGP3 2.79 WLOGP 3.15 MLOGP 2.70 ESOL Log S -2.23 ESOL Solubility (mg/ml) 0.913 ESOL Solubility (mol/l) 0.006 ESOL Class: esol_class Soluble Ali Log S -2.71 Ali Solubility (mg/ml) 0.31 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.82 Silicos-IT Solubility (mg/ml) 0.24 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.27 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.787 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.19 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
