Compound information
- Natural Products
- ZC535047
- Molecular Formula
- C12H14Cl2N2O4S
- Molecular Weight
- 352.005133288 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4-chloro-3-morpholinosulfonyl-phenyl)acetamide
- InChI
- InChI=1S/C12H14Cl2N2O4S/c13-8-12(17)15-9-1-2-10(14)11(7-9)21(18,19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,17)
- InChI Key
- DGQBLXIZLVFBCI-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
- Source
- ZINC000003885263
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 1.474 |
| LogS | -3.149 | LogD | 1.631 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.005 |
| HIA | 0.969 | F20 % | 0.99 |
| F30 % | 0.934 | Caco-2 | -5.147 |
| MDCK | -4.744 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.255 | PPB | 98.316 |
| VD | 0.631 | Fu | 1.172 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.973 | CYP1A2 substrate | 0.627 |
| CYP2A6 substrate | 0.712 | CYP2B6 substrate | 0.658 |
| CYP2C19 inhibitor | 0.821 | CYP2C19 substrate | 0.858 |
| CYP2C8 substrate | 0.738 | CYP2C9 inhibitor | 0.532 |
| CYP2C9 substrate | 0.124 | CYP2D6 inhibitor | 0.063 |
| CYP2D6 substrate | 0.565 | CYP2E1 substrate | 0.212 |
| CYP3A4 inhibitor | 0.249 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.282 | CL | 7.591 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.381 | Hepatotoxicity | 0.952 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.121 |
| FDAMDD | 0.173 | Skin Sensitization | 0.692 |
| Carcinogenicity | 0.503 | Eye Corrosion | 0.086 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.821 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.74 | IGC50 | 4.232 |
| LC50FM | 2.927 | LC50DM | 4.434 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.08 | NR-AR-LBD | 0.553 |
| NR-AhR | 0.436 | NR-Aromatase | 0.629 |
| NR-ER | 0.478 | NR-ER-LBD | 0.604 |
| NR-PPAR-gamma | 0.877 | SR-ARE | 0.981 |
| SR-ATAD5 | 0.697 | SR-HSE | 0.794 |
| SR-MMP | 0.134 | SR-p53 | 0.846 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.