Compound information
- Natural Products
- ZC735675
- Molecular Formula
- C9H8ClNO
- Molecular Weight
- 181.029441556 g/mol
- Structure
-
- IUPAC Name
- N-(3-chlorophenyl)prop-2-enamide
- InChI
- InChI=1S/C9H8ClNO/c1-2-9(12)11-8-5-3-4-7(10)6-8/h2-6H,1H2,(H,11,12)
- InChI Key
- NZXQEWMZAUGCLB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(Cl)c1
- Source
- ZINC000001689100
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 | 2.819 |
| LogS | -3.127 | LogD | 2.882 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.076 | Pgp substrate | 0.335 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.883 | Caco-2 | -4.514 |
| MDCK | -4.604 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 96.657 |
| VD | 0.595 | Fu | 1.434 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.804 |
| CYP2A6 substrate | 0.837 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.881 | CYP2C19 substrate | 0.811 |
| CYP2C8 substrate | 0.759 | CYP2C9 inhibitor | 0.291 |
| CYP2C9 substrate | 0.251 | CYP2D6 inhibitor | 0.612 |
| CYP2D6 substrate | 0.897 | CYP2E1 substrate | 0.989 |
| CYP3A4 inhibitor | 0.071 | CYP3A4 substrate | 0.617 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.477 | CL | 8.826 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.038 |
| FDAMDD | 0.254 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.11 | Eye Corrosion | 0.967 |
| Eye Irritation | 0.93 | Respiratory Toxicity | 0.065 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.757 | IGC50 | 3.615 |
| LC50FM | 4.468 | LC50DM | 4.639 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.273 | NR-Aromatase | 0.075 |
| NR-ER | 0.415 | NR-ER-LBD | 0.404 |
| NR-PPAR-gamma | 0.771 | SR-ARE | 0.897 |
| SR-ATAD5 | 0.588 | SR-HSE | 0.212 |
| SR-MMP | 0.32 | SR-p53 | 0.659 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.