1-Naphthalenol, 5,6,7,8-tetrahydro-2,5-dimethyl-8-(1-methylethyl)- Herbal 95908-33-1 95908-33-1 Herbal Common Name : 1-Naphthalenol, 5,6,7,8-tetrahydro-2,5-dimethyl-8-(1-methylethyl)- IUPAC Name : 2,5-dimethyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol Molecular Formula : C10H12O3 SMILES : CC1CCC(C2=C1C=CC(=C2O)C)C(C)C Inchi : 1S/C15H22O/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(16)14(12)13/h6,8-10,12,16H,5,7H2,1-4H3 Inchi Key : YXYMGKMWKSMRAB-UHFFFAOYSA-N Cas No : 95908-33-1
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 180.20 Mass (g/mol) 218.167 Molar Refractivity 48.80 Net Charge HBD HBA 3 Rt Bonds 4 Rings 2 TPSA 35.53 Hetero Atoms 1 Heavy Atoms 13 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.30 LogP 4.338 iLOGP 2.36 XLOGP3 1.77 WLOGP 1.55 MLOGP 1.67 ESOL Log S -2.15 ESOL Solubility (mg/ml) 1.28 ESOL Solubility (mol/l) 0.007 ESOL Class: esol_class Soluble Ali Log S -2.13 Ali Solubility (mg/ml) 1.32 Ali Solubility (mol/l) 0.01 Ali Class Soluble Silicos-IT LogSw -3.00 Silicos-IT Solubility (mg/ml) 0.18 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) -6.14 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.774 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.794 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