Compound information
- Natural Products
- ZC644297
- Molecular Formula
- C13H14O4S
- Molecular Weight
- 266.061279928 g/mol
- Structure
-
- IUPAC Name
- 2-(benzenesulfonylmethyl)cyclohexane-1,3-dione
- InChI
- InChI=1S/C13H14O4S/c14-12-7-4-8-13(15)11(12)9-18(16,17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
- InChI Key
- SBMLWXRTSSBVHA-UHFFFAOYSA-N
- SMILES
- O=C1CCCC(=O)C1CS(=O)(=O)c1ccccc1
- Source
- ZINC000100584725
Warheads
- Carbonyl
-
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 68.28 Å2 | LogP | 0.802 |
| LogS | -2.187 | LogD | 0.127 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.331 |
| HIA | 0.973 | F20 % | 0.991 |
| F30 % | 0.971 | Caco-2 | -4.607 |
| MDCK | -5.527 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.87 | PPB | 50.426 |
| VD | 1.033 | Fu | 0.076 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.025 | CYP1A2 substrate | 0.3 |
| CYP2A6 substrate | 0.396 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.452 | CYP2C19 substrate | 0.801 |
| CYP2C8 substrate | 0.513 | CYP2C9 inhibitor | 0.041 |
| CYP2C9 substrate | 0.11 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.195 | CYP2E1 substrate | 0.185 |
| CYP3A4 inhibitor | 0.283 | CYP3A4 substrate | 0.212 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.832 | CL | 0.809 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.126 |
| Mutagenicity | 0.716 | Rat Oral Acute Toxicity | 0.167 |
| FDAMDD | 0.848 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.253 | Respiratory Toxicity | 0.191 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.76 | IGC50 | 2.968 |
| LC50FM | 2.826 | LC50DM | 5.0 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.102 | NR-AR-LBD | 0.628 |
| NR-AhR | 0.022 | NR-Aromatase | 0.053 |
| NR-ER | 0.17 | NR-ER-LBD | 0.198 |
| NR-PPAR-gamma | 0.751 | SR-ARE | 0.109 |
| SR-ATAD5 | 0.319 | SR-HSE | 0.048 |
| SR-MMP | 0.018 | SR-p53 | 0.067 |
Similar covalent drugs
No similar covalent drugs found for this compound.