Compound information
- Natural Products
- ZC2214532
- Molecular Formula
- C16H15ClN2O3S
- Molecular Weight
- 350.04919102 g/mol
- Structure
-
- IUPAC Name
- N-[3-[(2-chlorophenyl)sulfamoyl]-4-methyl-phenyl]prop-2-enamide
- InChI
- InChI=1S/C16H15ClN2O3S/c1-3-16(20)18-12-9-8-11(2)15(10-12)23(21,22)19-14-7-5-4-6-13(14)17/h3-10,19H,1H2,2H3,(H,18,20)
- InChI Key
- PLAXBKOUDZFCJD-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2Cl)c1
- Source
- ZINC002325883451
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.27 Å2 | LogP | 3.76 |
| LogS | -4.854 | LogD | 1.737 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.906 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.947 | Caco-2 | -5.085 |
| MDCK | -4.587 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.123 | PPB | 98.481 |
| VD | 0.426 | Fu | 2.4 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.711 | CYP1A2 substrate | 0.713 |
| CYP2A6 substrate | 0.574 | CYP2B6 substrate | 0.561 |
| CYP2C19 inhibitor | 0.882 | CYP2C19 substrate | 0.896 |
| CYP2C8 substrate | 0.884 | CYP2C9 inhibitor | 0.784 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.203 |
| CYP2D6 substrate | 0.77 | CYP2E1 substrate | 0.65 |
| CYP3A4 inhibitor | 0.149 | CYP3A4 substrate | 0.901 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.219 | CL | 0.135 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.267 | Skin Sensitization | 0.939 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.116 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.983 | IGC50 | 3.584 |
| LC50FM | 4.125 | LC50DM | 4.401 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.206 | NR-AR-LBD | 0.295 |
| NR-AhR | 0.151 | NR-Aromatase | 0.038 |
| NR-ER | 0.429 | NR-ER-LBD | 0.379 |
| NR-PPAR-gamma | 0.685 | SR-ARE | 0.648 |
| SR-ATAD5 | 0.338 | SR-HSE | 0.034 |
| SR-MMP | 0.767 | SR-p53 | 0.097 |
Similar covalent drugs
No similar covalent drugs found for this compound.