Compound information
- Natural Products
- ZC877024
- Molecular Formula
- C14H21ClN2O4S
- Molecular Weight
- 348.091055832 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-(diethylsulfamoyl)-4-ethoxy-phenyl]acetamide
- InChI
- InChI=1S/C14H21ClN2O4S/c1-4-17(5-2)22(19,20)13-9-11(16-14(18)10-15)7-8-12(13)21-6-3/h7-9H,4-6,10H2,1-3H3,(H,16,18)
- InChI Key
- SMKGFFVSELERLZ-UHFFFAOYSA-N
- SMILES
- CCOc1ccc(NC(=O)CCl)cc1S(=O)(=O)N(CC)CC
- Source
- ZINC000009428903
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 2.349 |
| LogS | -3.535 | LogD | 2.48 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.003 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.978 | Caco-2 | -4.996 |
| MDCK | -4.766 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.508 | PPB | 77.299 |
| VD | 1.129 | Fu | 0.577 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.841 | CYP1A2 substrate | 0.653 |
| CYP2A6 substrate | 0.793 | CYP2B6 substrate | 0.755 |
| CYP2C19 inhibitor | 0.531 | CYP2C19 substrate | 0.83 |
| CYP2C8 substrate | 0.749 | CYP2C9 inhibitor | 0.469 |
| CYP2C9 substrate | 0.93 | CYP2D6 inhibitor | 0.596 |
| CYP2D6 substrate | 0.408 | CYP2E1 substrate | 0.359 |
| CYP3A4 inhibitor | 0.214 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.502 | CL | 12.295 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.601 | Hepatotoxicity | 0.921 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.063 | Skin Sensitization | 0.829 |
| Carcinogenicity | 0.17 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.904 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.716 | IGC50 | 4.01 |
| LC50FM | 3.869 | LC50DM | 4.059 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.122 | NR-AR-LBD | 0.467 |
| NR-AhR | 0.362 | NR-Aromatase | 0.888 |
| NR-ER | 0.404 | NR-ER-LBD | 0.559 |
| NR-PPAR-gamma | 0.883 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.566 | SR-HSE | 0.737 |
| SR-MMP | 0.616 | SR-p53 | 0.809 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.