2-Nonanone, 3-(hydroxymethyl)- Weed Sweet Herbal Green Fresh Earthy/ Musty Earthy 67801-33-6 67801-33-6 Earthy Earthy/ Musty Fresh Green Herbal Sweet Weed Common Name :2-Nonanone, 3-(hydroxymethyl)- IUPAC Name :3-(hydroxymethyl)nonan-2-one Molecular Formula :C10H20O2 SMILES :CCCCCCC(CO)C(=O)C Inchi :1S/C10H20O2/c1-3-4-5-6-7-10(8-11)9(2)12/h10-11H,3-8H2,1-2H3 Inchi Key :DIZUHEORFPDTIQ-UHFFFAOYSA-N Cas No :67801-33-6
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 172.26 Mass (g/mol) 172.146 Molar Refractivity 51.55 Net Charge HBD 1 HBA 2 Rt Bonds 7 Rings TPSA 37.30 Hetero Atoms 2 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) -5.80 @ 0.00 mm Hg Boiling Point (°C@760.00mm Hg) 378.00 @ 0.00 mm Hg Vapor Pressure (mmHg@25.00 °C) 0.001 Vapor Density (Air =1) Fraction Csp3 0.90 LogP 2.154 iLOGP 2.50 XLOGP3 2.29 WLOGP 2.15 MLOGP 1.77 ESOL Log S -1.89 ESOL Solubility (mg/ml) 2.23 ESOL Solubility (mol/l) 0.013 ESOL Class: esol_class Very soluble Ali Log S -2.71 Ali Solubility (mg/ml) 0.34 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.50 Silicos-IT Solubility (mg/ml) 0.54 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) -5.72 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.582 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.686 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
