Compound information
- Natural Products
- ZC101711
- Molecular Formula
- C12H14N2O4S
- Molecular Weight
- 282.067427928 g/mol
- Structure
-
- IUPAC Name
- (E)-4-oxo-N'-(p-tolylsulfonyl)pent-2-enehydrazide
- InChI
- InChI=1S/C12H14N2O4S/c1-9-3-6-11(7-4-9)19(17,18)14-13-12(16)8-5-10(2)15/h3-8,14H,1-2H3,(H,13,16)/b8-5+
- InChI Key
- OPBWKLXVROIGOJ-VMPITWQZSA-N
- SMILES
- CC(=O)/C=C/C(=O)NNS(=O)(=O)c1ccc(C)cc1
- Source
- ZINC000001626275
Warheads
- Acrylamide
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 92.34 Å2 | LogP | 0.54 |
| LogS | -2.167 | LogD | 0.725 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.818 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.849 | Caco-2 | -4.599 |
| MDCK | -4.904 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 48.495 |
| VD | 0.527 | Fu | 0.696 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.561 |
| CYP2A6 substrate | 0.212 | CYP2B6 substrate | 0.348 |
| CYP2C19 inhibitor | 0.003 | CYP2C19 substrate | 0.711 |
| CYP2C8 substrate | 0.798 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.895 | CYP2E1 substrate | 0.42 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.309 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.244 | CL | 1.073 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.103 | Hepatotoxicity | 0.954 |
| Mutagenicity | 0.239 | Rat Oral Acute Toxicity | 0.082 |
| FDAMDD | 0.484 | Skin Sensitization | 0.007 |
| Carcinogenicity | 0.292 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.873 | Respiratory Toxicity | 0.127 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.686 | IGC50 | 2.801 |
| LC50FM | 3.947 | LC50DM | 5.012 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.191 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.009 | NR-Aromatase | 0.029 |
| NR-ER | 0.21 | NR-ER-LBD | 0.259 |
| NR-PPAR-gamma | 0.313 | SR-ARE | 0.147 |
| SR-ATAD5 | 0.403 | SR-HSE | 0.02 |
| SR-MMP | 0.014 | SR-p53 | 0.036 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.