Compound information
- Natural Products
- ZC735230
- Molecular Formula
- C10H10ClNO
- Molecular Weight
- 195.04509162 g/mol
- Structure
-
- IUPAC Name
- N-[(4-chlorophenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C10H10ClNO/c1-2-10(13)12-7-8-3-5-9(11)6-4-8/h2-6H,1,7H2,(H,12,13)
- InChI Key
- CKOUPSDZRNVKLF-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(Cl)cc1
- Source
- ZINC000036334269
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.263 |
| LogS | -3.317 | LogD | 2.449 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.863 |
| HIA | 0.962 | F20 % | 0.99 |
| F30 % | 0.214 | Caco-2 | -4.541 |
| MDCK | -4.599 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.964 | PPB | 97.151 |
| VD | 0.591 | Fu | 1.141 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.749 |
| CYP2A6 substrate | 0.494 | CYP2B6 substrate | 0.575 |
| CYP2C19 inhibitor | 0.784 | CYP2C19 substrate | 0.769 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.051 |
| CYP2C9 substrate | 0.773 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.858 | CYP2E1 substrate | 0.758 |
| CYP3A4 inhibitor | 0.046 | CYP3A4 substrate | 0.544 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.413 | CL | 7.351 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.901 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.197 | Skin Sensitization | 0.967 |
| Carcinogenicity | 0.097 | Eye Corrosion | 0.368 |
| Eye Irritation | 0.95 | Respiratory Toxicity | 0.015 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.292 | IGC50 | 3.55 |
| LC50FM | 3.93 | LC50DM | 4.451 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.078 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.005 | NR-Aromatase | 0.043 |
| NR-ER | 0.232 | NR-ER-LBD | 0.3 |
| NR-PPAR-gamma | 0.555 | SR-ARE | 0.566 |
| SR-ATAD5 | 0.453 | SR-HSE | 0.149 |
| SR-MMP | 0.017 | SR-p53 | 0.052 |
Similar covalent drugs
No similar covalent drugs found for this compound.