2-Acetyl-5-methylthiophene Sweet Spices Hyacinth Honey Hawthorn Graham cracker Caramel Almond Acacia 13679-74-8 13679-74-8 Acacia Almond Caramel Graham cracker Hawthorn Honey Hyacinth Spices Sweet Strength :high Threshold :9
Common Name :2-Acetyl-5-methylthiophene IUPAC Name :1-(5-methylthiophen-2-yl)ethanone Molecular Formula :C7H8OS SMILES :CC1=CC=C(S1)C(=O)C Inchi :1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 Inchi Key :YOSDTJYMDAEEAZ-UHFFFAOYSA-N Cas No :13679-74-8
Name Value Lipinski Violations 0 Ghose Violations 3 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 140.20 Mass (g/mol) 140.03 Molar Refractivity 39.48 Net Charge HBD HBA 1 Rt Bonds 1 Rings 1 TPSA 45.31 Hetero Atoms 2 Heavy Atoms 9 Aromatic Heavy Atoms 5 Melting Point (°C) 24.00 to 28.00 Boiling Point (°C@760.00mm Hg) 232.00 to 234.00 Vapor Pressure (mmHg@25.00 °C) 0.052 Vapor Density (Air =1) Fraction Csp3 0.29 LogP 2.259 iLOGP 1.82 XLOGP3 2.02 WLOGP 2.26 MLOGP 1.10 ESOL Log S -2.33 ESOL Solubility (mg/ml) 0.66 ESOL Solubility (mol/l) 0.005 ESOL Class: esol_class Soluble Ali Log S -2.60 Ali Solubility (mg/ml) 0.35 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.36 Silicos-IT Solubility (mg/ml) 0.61 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) -5.72 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 1.734 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
