2,6-Dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone
| Common Name: |
2,6-Dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone |
| IUPAC Name: |
2,6-dimethyl-3-(2-methylfuran-3-yl)sulfanylheptan-4-one |
| Molecular Formula: |
C14H22O2S |
| SMILES: |
CC1=C(C=CO1)SC(C(C)C)C(=O)CC(C)C |
| Inchi: |
1S/C14H22O2S/c1-9(2)8-12(15)14(10(3)4)17-13-6-7-16-11(13)5/h6-7,9-10,14H,8H2,1-5H3 |
| Inchi Key: |
PFFLSEMCPNTWOY-UHFFFAOYSA-N |
| Cas No: |
61295-51-0 |
| 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 |
6 |
| Rings |
1 |
| TPSA |
55.51 |
| Hetero Atoms |
3 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
90.00 to 92.00 @ 0.20 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.0004 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.64 |
| LogP |
4.32 |
| iLOGP |
3.37 |
| XLOGP3 |
4.28 |
| WLOGP |
4.32 |
| MLOGP |
2.50 |
| ESOL Log S |
-3.94 |
| ESOL Solubility (mg/ml) |
0.03 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-5.16 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.16 |
| Silicos-IT Solubility (mg/ml) |
0.02 |
| 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) |
-4.81 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.021 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.726 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
