2,4-Dimethylcyclohex-3-ene-1-carbaldehyde Leafy Green Floral Cortex Aldehydic 68039-49-6 68039-49-6 Aldehydic Cortex Floral Green Leafy Common Name :2,4-Dimethylcyclohex-3-ene-1-carbaldehyde IUPAC Name :2,4-dimethylcyclohex-3-ene-1-carbaldehyde Molecular Formula :C9H14O SMILES :CC1C=C(CCC1C=O)C Inchi :1S/C9H14O/c1-7-3-4-9(6-10)8(2)5-7/h5-6,8-9H,3-4H2,1-2H3 Inchi Key :MZZRKEIUNOYYDF-UHFFFAOYSA-N Cas No :68039-49-6
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 138.21 Mass (g/mol) 138.104 Molar Refractivity 42.99 Net Charge HBD HBA 1 Rt Bonds 1 Rings 1 TPSA 17.07 Hetero Atoms 1 Heavy Atoms 10 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 196 Vapor Pressure (mmHg@25.00 °C) 0.578 Vapor Density (Air =1) Fraction Csp3 0.67 LogP 2.178 iLOGP 2.00 XLOGP3 1.45 WLOGP 2.18 MLOGP 1.89 ESOL Log S -1.54 ESOL Solubility (mg/ml) 3.95 ESOL Solubility (mol/l) 0.029 ESOL Class: esol_class Very soluble Ali Log S -1.41 Ali Solubility (mg/ml) 5.32 Ali Solubility (mol/l) 0.04 Ali Class Very soluble Silicos-IT LogSw -1.53 Silicos-IT Solubility (mg/ml) 4.07 Silicos-IT Solubility (mol/l) 0.03 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -6.11 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.641 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.714 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
