Naphthalene, 1,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)- Woody Vetiver Herbal Fresh 29350-73-0 29350-73-0 Fresh Herbal Vetiver Woody Common Name :Naphthalene, 1,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)- IUPAC Name :4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene Molecular Formula :C5H10O2 SMILES :CC1=CCC2C(C1)C(CC=C2C)C(C)C Inchi :1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3 Inchi Key :USDOQCCMRDNVAH-UHFFFAOYSA-N Cas No :29350-73-0
Name Value Lipinski Violations 0 Ghose Violations 3 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 102.13 Mass (g/mol) 204.188 Molar Refractivity 27.51 Net Charge HBD 1 HBA 2 Rt Bonds 2 Rings 2 TPSA 37.30 Hetero Atoms 0 Heavy Atoms 7 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 261.00 to 262.00 Vapor Pressure (mmHg@25.00 °C) 0.003 Vapor Density (Air =1) Fraction Csp3 0.80 LogP 4.581 iLOGP 1.22 XLOGP3 0.17 WLOGP 0.35 MLOGP 0.08 ESOL Log S -0.45 ESOL Solubility (mg/ml) 36.4 ESOL Solubility (mol/l) 0.356 ESOL Class: esol_class Very soluble Ali Log S -0.51 Ali Solubility (mg/ml) 31.5 Ali Solubility (mol/l) 0.31 Ali Class Very soluble Silicos-IT LogSw -0.41 Silicos-IT Solubility (mg/ml) 40.1 Silicos-IT Solubility (mol/l) 0.39 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 0 PgP Substrate 0 Log Kp (cm/s) -6.80 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.83 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.399 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 1 OCT2 inhibitor 0
