Compound information
- Natural Products
- ZC1065409
- Molecular Formula
- C10H10ClNO
- Molecular Weight
- 195.04509162 g/mol
- Structure
-
- IUPAC Name
- N-(3-chloro-4-methyl-phenyl)prop-2-enamide
- InChI
- InChI=1S/C10H10ClNO/c1-3-10(13)12-8-5-4-7(2)9(11)6-8/h3-6H,1H2,2H3,(H,12,13)
- InChI Key
- RAHPHHZVDSTENL-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C)c(Cl)c1
- Source
- ZINC000000374858
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | 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 | 3.365 |
| LogS | -3.523 | LogD | 3.222 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.138 | Pgp substrate | 0.314 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.922 | Caco-2 | -4.577 |
| MDCK | -4.587 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 97.583 |
| VD | 0.66 | Fu | 1.529 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.794 |
| CYP2A6 substrate | 0.844 | CYP2B6 substrate | 0.649 |
| CYP2C19 inhibitor | 0.704 | CYP2C19 substrate | 0.734 |
| CYP2C8 substrate | 0.807 | CYP2C9 inhibitor | 0.1 |
| CYP2C9 substrate | 0.802 | CYP2D6 inhibitor | 0.099 |
| CYP2D6 substrate | 0.851 | CYP2E1 substrate | 0.987 |
| CYP3A4 inhibitor | 0.052 | CYP3A4 substrate | 0.818 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.385 | CL | 8.877 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.277 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.114 | Eye Corrosion | 0.906 |
| Eye Irritation | 0.953 | Respiratory Toxicity | 0.056 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.126 | IGC50 | 3.7 |
| LC50FM | 4.888 | LC50DM | 5.311 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.168 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.811 | NR-Aromatase | 0.089 |
| NR-ER | 0.471 | NR-ER-LBD | 0.431 |
| NR-PPAR-gamma | 0.799 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.676 | SR-HSE | 0.383 |
| SR-MMP | 0.683 | SR-p53 | 0.804 |
Similar covalent drugs
No similar covalent drugs found for this compound.