Compound information
- Natural Products
- ZC431540
- Molecular Formula
- C12H15ClN2O3S
- Molecular Weight
- 302.04919102 g/mol
- Structure
-
- IUPAC Name
- N-[4-chloro-3-(dimethylsulfamoyl)phenyl]cyclopropanecarboxamide
- InChI
- InChI=1S/C12H15ClN2O3S/c1-15(2)19(17,18)11-7-9(5-6-10(11)13)14-12(16)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,14,16)
- InChI Key
- NKCUKDVLWQYCPU-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1cc(NC(=O)C2CC2)ccc1Cl
- Source
- ZINC000008313249
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 1.797 |
| LogS | -3.831 | LogD | 2.456 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.061 | Pgp substrate | 0.918 |
| HIA | 0.967 | F20 % | 0.986 |
| F30 % | 0.887 | Caco-2 | -5.192 |
| MDCK | -5.301 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.373 | PPB | 97.916 |
| VD | 0.82 | Fu | 1.292 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.293 | CYP1A2 substrate | 0.594 |
| CYP2A6 substrate | 0.737 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.713 | CYP2C19 substrate | 0.834 |
| CYP2C8 substrate | 0.806 | CYP2C9 inhibitor | 0.42 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.248 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.607 |
| CYP3A4 inhibitor | 0.674 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.168 | CL | 9.937 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.081 | Hepatotoxicity | 0.942 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.393 |
| FDAMDD | 0.167 | Skin Sensitization | 0.117 |
| Carcinogenicity | 0.506 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.482 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.43 | IGC50 | 2.606 |
| LC50FM | 3.587 | LC50DM | 4.36 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.119 | NR-AR-LBD | 0.273 |
| NR-AhR | 0.6 | NR-Aromatase | 0.863 |
| NR-ER | 0.392 | NR-ER-LBD | 0.399 |
| NR-PPAR-gamma | 0.636 | SR-ARE | 0.762 |
| SR-ATAD5 | 0.414 | SR-HSE | 0.5 |
| SR-MMP | 0.375 | SR-p53 | 0.563 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.