4-((2-Methyl-3-furyl)thio)-5-nonanone
| Common Name: |
4-((2-Methyl-3-furyl)thio)-5-nonanone |
| IUPAC Name: |
4-(2-methylfuran-3-yl)sulfanylnonan-5-one |
| Molecular Formula: |
C14H22O2S |
| SMILES: |
CCCCC(=O)C(CCC)SC1=C(OC=C1)C |
| Inchi: |
1S/C14H22O2S/c1-4-6-8-12(15)14(7-5-2)17-13-9-10-16-11(13)3/h9-10,14H,4-8H2,1-3H3 |
| Inchi Key: |
PEYZZTQOVLTVHN-UHFFFAOYSA-N |
| Cas No: |
61295-50-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
254.39 |
| Mass (g/mol) |
254.134 |
| Molar Refractivity |
74.05 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
8 |
| Rings |
1 |
| TPSA |
55.51 |
| Hetero Atoms |
3 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
102.00 to 103.00 @ 0.25 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.000213 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.64 |
| LogP |
4.608 |
| iLOGP |
3.35 |
| XLOGP3 |
4.31 |
| WLOGP |
4.61 |
| MLOGP |
2.50 |
| ESOL Log S |
-3.82 |
| ESOL Solubility (mg/ml) |
0.038 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-5.19 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.91 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.79 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.136 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.923 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| 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 |
