1,2,4,5-Tetramethylbenzene Sweet Rancid 95-93-2 95-93-2 Rancid Sweet Common Name :1,2,4,5-Tetramethylbenzene IUPAC Name :1,2,4,5-tetramethylbenzene Molecular Formula :C10H14 SMILES :CC1=CC(=C(C=C1C)C)C Inchi :1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3 Inchi Key :SQNZJJAZBFDUTD-UHFFFAOYSA-N Cas No :95-93-2
Name Value Lipinski Violations 1 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 134.22 Mass (g/mol) 134.11 Molar Refractivity 46.31 Net Charge HBD HBA 0 Rt Bonds 0 Rings 1 TPSA 0.00 Hetero Atoms 0 Heavy Atoms 10 Aromatic Heavy Atoms 6 Melting Point (°C) 78.00 to 79.00 Boiling Point (°C@760.00mm Hg) 196.00 to 198.00 Vapor Pressure (mmHg@25.00 °C) 0.696 Vapor Density (Air =1) Fraction Csp3 0.40 LogP 2.92 iLOGP 2.47 XLOGP3 4.00 WLOGP 2.92 MLOGP 4.47 ESOL Log S -3.64 ESOL Solubility (mg/ml) 0.031 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -3.70 Ali Solubility (mg/ml) 0.03 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -3.91 Silicos-IT Solubility (mg/ml) 0.02 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Soluble
Name Value GI Absorption Low BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -4.28 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.792 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 1 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.511 Carcinogenicity (Binary) 1 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
