Compound information
- Natural Products
- ZC657359
- Molecular Formula
- C11H13ClN2O3S
- Molecular Weight
- 288.033540956 g/mol
- Structure
-
- IUPAC Name
- N-[2-chloro-5-(dimethylsulfamoyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C11H13ClN2O3S/c1-4-11(15)13-10-7-8(5-6-9(10)12)18(16,17)14(2)3/h4-7H,1H2,2-3H3,(H,13,15)
- InChI Key
- OXFXDOLAQBMOPH-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl
- Source
- ZINC000006087195
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| 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 | 1.744 |
| LogS | -3.598 | LogD | 2.3 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.939 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.888 | Caco-2 | -4.693 |
| MDCK | -4.612 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.047 | PPB | 99.643 |
| VD | 0.666 | Fu | 1.21 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.672 |
| CYP2A6 substrate | 0.726 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.161 | CYP2C19 substrate | 0.907 |
| CYP2C8 substrate | 0.877 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.987 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.202 | CL | 9.115 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.908 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.201 |
| FDAMDD | 0.259 | Skin Sensitization | 0.95 |
| Carcinogenicity | 0.064 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.362 | Respiratory Toxicity | 0.539 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.709 | IGC50 | 3.07 |
| LC50FM | 4.29 | LC50DM | 4.417 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.133 | NR-AR-LBD | 0.326 |
| NR-AhR | 0.13 | NR-Aromatase | 0.212 |
| NR-ER | 0.24 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.772 | SR-ARE | 0.906 |
| SR-ATAD5 | 0.443 | SR-HSE | 0.406 |
| SR-MMP | 0.086 | SR-p53 | 0.524 |
Similar covalent drugs
No similar covalent drugs found for this compound.