Compound information
- Natural Products
- ZC735741
- Molecular Formula
- C9H8ClNO
- Molecular Weight
- 181.029441556 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)prop-2-enamide
- InChI
- InChI=1S/C9H8ClNO/c1-2-9(12)11-8-6-4-3-5-7(8)10/h2-6H,1H2,(H,11,12)
- InChI Key
- RTMHPLCGCWUMFG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1Cl
- Source
- ZINC000003196132
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.464 |
| LogS | -2.95 | LogD | 2.384 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.022 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.849 | Caco-2 | -4.479 |
| MDCK | -4.556 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 88.046 |
| VD | 0.478 | Fu | 1.418 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.928 | CYP1A2 substrate | 0.645 |
| CYP2A6 substrate | 0.784 | CYP2B6 substrate | 0.55 |
| CYP2C19 inhibitor | 0.239 | CYP2C19 substrate | 0.698 |
| CYP2C8 substrate | 0.704 | CYP2C9 inhibitor | 0.009 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.516 | CYP2E1 substrate | 0.959 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.762 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.505 | CL | 8.304 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.82 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.116 |
| FDAMDD | 0.191 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.088 | Eye Corrosion | 0.952 |
| Eye Irritation | 0.941 | Respiratory Toxicity | 0.097 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.724 | IGC50 | 3.266 |
| LC50FM | 4.267 | LC50DM | 4.215 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.126 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.16 | NR-Aromatase | 0.081 |
| NR-ER | 0.393 | NR-ER-LBD | 0.447 |
| NR-PPAR-gamma | 0.768 | SR-ARE | 0.891 |
| SR-ATAD5 | 0.587 | SR-HSE | 0.234 |
| SR-MMP | 0.103 | SR-p53 | 0.735 |
Similar covalent drugs
No similar covalent drugs found for this compound.