Compound information
- Natural Products
- ZC2419840
- Molecular Formula
- C16H14ClNO2
- Molecular Weight
- 287.071306368 g/mol
- Structure
-
- IUPAC Name
- N-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide
- InChI
- InChI=1S/C16H14ClNO2/c1-2-16(19)18-13-7-9-14(10-8-13)20-11-12-5-3-4-6-15(12)17/h2-10H,1,11H2,(H,18,19)
- InChI Key
- YCBACCZSTKPGHG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(OCc2ccccc2Cl)cc1
- Source
- ZINC001262556652
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 3.858 |
| LogS | -4.695 | LogD | 3.696 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.066 | Pgp substrate | 0.254 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.865 | Caco-2 | -4.667 |
| MDCK | -4.807 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.217 | PPB | 99.971 |
| VD | 0.318 | Fu | 2.094 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.76 |
| CYP2A6 substrate | 0.75 | CYP2B6 substrate | 0.597 |
| CYP2C19 inhibitor | 0.954 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.874 | CYP2C9 inhibitor | 0.43 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.186 |
| CYP2D6 substrate | 0.898 | CYP2E1 substrate | 0.732 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.271 | CL | 11.393 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.919 |
| Mutagenicity | 0.447 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.451 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.447 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.901 | Respiratory Toxicity | 0.179 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.248 | IGC50 | 4.498 |
| LC50FM | 5.773 | LC50DM | 6.029 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.304 | NR-AR-LBD | 0.313 |
| NR-AhR | 0.869 | NR-Aromatase | 0.194 |
| NR-ER | 0.802 | NR-ER-LBD | 0.668 |
| NR-PPAR-gamma | 0.85 | SR-ARE | 0.902 |
| SR-ATAD5 | 0.787 | SR-HSE | 0.684 |
| SR-MMP | 0.895 | SR-p53 | 0.873 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.