Compound information
- Natural Products
- ZC2419113
- Molecular Formula
- C15H12ClNO2
- Molecular Weight
- 273.055656304 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C15H12ClNO2/c1-2-15(18)17-12-5-9-14(10-6-12)19-13-7-3-11(16)4-8-13/h2-10H,1H2,(H,17,18)
- InChI Key
- SUOACAGFNVGYSZ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
- Source
- ZINC001346101006
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 | 4.21 |
| LogS | -5.154 | LogD | 3.666 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.071 | Pgp substrate | 0.118 |
| HIA | 0.959 | F20 % | 0.992 |
| F30 % | 0.475 | Caco-2 | -4.725 |
| MDCK | -4.816 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.709 | PPB | 99.285 |
| VD | 0.486 | Fu | 1.998 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.779 |
| CYP2A6 substrate | 0.692 | CYP2B6 substrate | 0.555 |
| CYP2C19 inhibitor | 0.842 | CYP2C19 substrate | 0.89 |
| CYP2C8 substrate | 0.876 | CYP2C9 inhibitor | 0.387 |
| CYP2C9 substrate | 0.968 | CYP2D6 inhibitor | 0.477 |
| CYP2D6 substrate | 0.912 | CYP2E1 substrate | 0.832 |
| CYP3A4 inhibitor | 0.073 | CYP3A4 substrate | 0.817 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.378 | CL | 8.299 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.515 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.981 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.48 | Skin Sensitization | 0.891 |
| Carcinogenicity | 0.775 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.666 | Respiratory Toxicity | 0.272 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.395 | IGC50 | 4.7 |
| LC50FM | 6.198 | LC50DM | 6.194 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.211 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.838 | NR-Aromatase | 0.68 |
| NR-ER | 0.826 | NR-ER-LBD | 0.616 |
| NR-PPAR-gamma | 0.878 | SR-ARE | 0.918 |
| SR-ATAD5 | 0.741 | SR-HSE | 0.486 |
| SR-MMP | 0.934 | SR-p53 | 0.868 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.