Compound information
- Natural Products
- ZC2418156
- Molecular Formula
- C15H12ClNO2
- Molecular Weight
- 273.055656304 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-chlorophenoxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C15H12ClNO2/c1-2-15(18)17-12-6-8-13(9-7-12)19-14-5-3-4-11(16)10-14/h2-10H,1H2,(H,17,18)
- InChI Key
- HWVZPUNSUBFENF-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2cccc(Cl)c2)cc1
- Source
- ZINC001356520154
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 4.196 |
| LogS | -5.154 | LogD | 3.711 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.097 | Pgp substrate | 0.247 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.522 | Caco-2 | -4.66 |
| MDCK | -4.719 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.777 | PPB | 99.908 |
| VD | 0.665 | Fu | 2.058 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.825 |
| CYP2A6 substrate | 0.664 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.974 | CYP2C19 substrate | 0.917 |
| CYP2C8 substrate | 0.835 | CYP2C9 inhibitor | 0.615 |
| CYP2C9 substrate | 0.946 | CYP2D6 inhibitor | 0.954 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.967 |
| CYP3A4 inhibitor | 0.26 | CYP3A4 substrate | 0.769 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.55 | CL | 8.383 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.221 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.904 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.487 | Skin Sensitization | 0.957 |
| Carcinogenicity | 0.46 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.813 | Respiratory Toxicity | 0.377 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.259 | IGC50 | 4.623 |
| LC50FM | 6.206 | LC50DM | 6.014 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.228 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.856 | NR-Aromatase | 0.546 |
| NR-ER | 0.815 | NR-ER-LBD | 0.566 |
| NR-PPAR-gamma | 0.874 | SR-ARE | 0.917 |
| SR-ATAD5 | 0.738 | SR-HSE | 0.459 |
| SR-MMP | 0.926 | SR-p53 | 0.859 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.