3a,4,5,6-Tetrahydro-1,3,3-trimethylindancarbaldehyde Juniper Herbal 94406-15-2 94406-15-2 Herbal Juniper Common Name :3a,4,5,6-Tetrahydro-1,3,3-trimethylindancarbaldehyde IUPAC Name :1,3,3-trimethyl-3a,4,5,6-tetrahydro-2H-indene-1-carbaldehyde Molecular Formula :C13H20O SMILES :CC1(CC(C2=CCCCC21)(C)C=O)C Inchi :1S/C13H20O/c1-12(2)8-13(3,9-14)11-7-5-4-6-10(11)12/h7,9-10H,4-6,8H2,1-3H3 Inchi Key :GHHCTCHDGTWLFZ-UHFFFAOYSA-N Cas No :94406-15-2
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 192.30 Mass (g/mol) 192.151 Molar Refractivity 59.58 Net Charge HBD HBA 1 Rt Bonds 1 Rings 2 TPSA 17.07 Hetero Atoms 1 Heavy Atoms 14 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 84.00 to 88.00 @ 0.60 mm Hg Vapor Pressure (mmHg@25.00 °C) 0.01 Vapor Density (Air =1) Fraction Csp3 0.77 LogP 3.348 iLOGP 2.47 XLOGP3 2.92 WLOGP 3.35 MLOGP 3.04 ESOL Log S -2.81 ESOL Solubility (mg/ml) 0.301 ESOL Solubility (mol/l) 0.002 ESOL Class: esol_class Soluble Ali Log S -2.94 Ali Solubility (mg/ml) 0.22 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.99 Silicos-IT Solubility (mg/ml) 0.2 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) -5.40 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.916 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.996 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
