Compound information
- Natural Products
- ZC1108990
- Molecular Formula
- C14H13N3O3S
- Molecular Weight
- 303.067762276 g/mol
- Structure
-
- IUPAC Name
- N-[4-(2-pyridylsulfamoyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C14H13N3O3S/c1-2-14(18)16-11-6-8-12(9-7-11)21(19,20)17-13-5-3-4-10-15-13/h2-10H,1H2,(H,15,17)(H,16,18)
- InChI Key
- GHAUCKUAFAQRGR-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
- Source
- ZINC000143723893
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 88.16 Å2 | LogP | 1.604 |
| LogS | -3.878 | LogD | 0.802 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.093 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.881 | Caco-2 | -5.14 |
| MDCK | -4.666 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.044 | PPB | 93.841 |
| VD | 0.359 | Fu | 1.584 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.603 |
| CYP2A6 substrate | 0.417 | CYP2B6 substrate | 0.488 |
| CYP2C19 inhibitor | 0.107 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.856 | CYP2C9 inhibitor | 0.049 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.048 |
| CYP2D6 substrate | 0.472 | CYP2E1 substrate | 0.681 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.877 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.178 | CL | 0.654 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.799 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.046 |
| FDAMDD | 0.09 | Skin Sensitization | 0.461 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.151 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.872 | IGC50 | 3.434 |
| LC50FM | 3.384 | LC50DM | 3.956 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.184 | NR-AR-LBD | 0.256 |
| NR-AhR | 0.036 | NR-Aromatase | 0.029 |
| NR-ER | 0.361 | NR-ER-LBD | 0.291 |
| NR-PPAR-gamma | 0.544 | SR-ARE | 0.572 |
| SR-ATAD5 | 0.326 | SR-HSE | 0.028 |
| SR-MMP | 0.424 | SR-p53 | 0.07 |
Similar covalent drugs
No similar covalent drugs found for this compound.