(NE)-N-[(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-ylidene]hydroxylamine Sage Rose Herbal Green Grapefruit 81783-01-9 81783-01-9 Grapefruit Green Herbal Rose Sage Common Name :(NE)-N-[(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-ylidene]hydroxylamine IUPAC Name :(NE)-N-[(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-ylidene]hydroxylamine Molecular Formula :C13H23NO SMILES :CC(C)C(=NO)C(C)(C)CC=C(C)C=C Inchi :1S/C13H23NO/c1-7-11(4)8-9-13(5,6)12(14-15)10(2)3/h7-8,10,15H,1,9H2,2-6H3/b11-8+,14-12+ Inchi Key :MEJYWDUBOCZFFS-RKZGRAQHSA-N Cas No :81783-01-9
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 209.33 Mass (g/mol) 209.178 Molar Refractivity 67.81 Net Charge HBD 1 HBA 2 Rt Bonds 5 Rings TPSA 32.59 Hetero Atoms 2 Heavy Atoms 15 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 306.62 Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.62 LogP 4.021 iLOGP 2.89 XLOGP3 4.48 WLOGP 4.02 MLOGP 3.22 ESOL Log S -3.63 ESOL Solubility (mg/ml) 0.049 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -4.88 Ali Solubility (mg/ml) 0 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -2.38 Silicos-IT Solubility (mg/ml) 0.88 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) -4.40 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 1.199 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 1 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.472 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
