3,5,5-Trimethylhexyl formate Woody Herbal Green 67355-38-8 67355-38-8 Green Herbal Woody Common Name : 3,5,5-Trimethylhexyl formate IUPAC Name : 3,5,5-trimethylhexyl formate Molecular Formula : C10H20O2 SMILES : CC(CCOC=O)CC(C)(C)C Inchi : 1S/C10H20O2/c1-9(5-6-12-8-11)7-10(2,3)4/h8-9H,5-7H2,1-4H3 Inchi Key : MMANPPDMMOUQIX-UHFFFAOYSA-N Cas No : 67355-38-8
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 51.60 Net Charge HBD HBA 2 Rt Bonds 6 Rings TPSA 26.30 Hetero Atoms 2 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 206.00 to 207.00 Vapor Pressure (mmHg@25.00 °C) 0.241 Vapor Density (Air =1) Fraction Csp3 0.90 LogP 2.622 iLOGP 2.64 XLOGP3 3.55 WLOGP 2.62 MLOGP 2.58 ESOL Log S -2.75 ESOL Solubility (mg/ml) 0.307 ESOL Solubility (mol/l) 0.002 ESOL Class: esol_class Soluble Ali Log S -3.79 Ali Solubility (mg/ml) 0.03 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.42 Silicos-IT Solubility (mg/ml) 0.65 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) -4.83 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.926 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.469 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Warning 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