Compound information
- Natural Products
- ZC1064571
- Molecular Formula
- C9H7ClFNO
- Molecular Weight
- 199.020019744 g/mol
- Structure
-
- IUPAC Name
- N-(3-chloro-4-fluoro-phenyl)prop-2-enamide
- InChI
- InChI=1S/C9H7ClFNO/c1-2-9(13)12-6-3-4-8(11)7(10)5-6/h2-5H,1H2,(H,12,13)
- InChI Key
- AKKPOFLHKDFKGJ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(F)c(Cl)c1
- Source
- ZINC000036334300
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.103 |
| LogS | -3.294 | LogD | 3.143 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.153 | Pgp substrate | 0.03 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.931 | Caco-2 | -4.639 |
| MDCK | -4.635 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 95.471 |
| VD | 0.626 | Fu | 1.47 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.788 |
| CYP2A6 substrate | 0.835 | CYP2B6 substrate | 0.649 |
| CYP2C19 inhibitor | 0.65 | CYP2C19 substrate | 0.746 |
| CYP2C8 substrate | 0.808 | CYP2C9 inhibitor | 0.12 |
| CYP2C9 substrate | 0.967 | CYP2D6 inhibitor | 0.143 |
| CYP2D6 substrate | 0.832 | CYP2E1 substrate | 0.981 |
| CYP3A4 inhibitor | 0.044 | CYP3A4 substrate | 0.89 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.249 | CL | 8.987 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.211 | Rat Oral Acute Toxicity | 0.102 |
| FDAMDD | 0.408 | Skin Sensitization | 0.965 |
| Carcinogenicity | 0.318 | Eye Corrosion | 0.822 |
| Eye Irritation | 0.943 | Respiratory Toxicity | 0.103 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.35 | IGC50 | 3.761 |
| LC50FM | 5.133 | LC50DM | 5.553 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.199 | NR-AR-LBD | 0.309 |
| NR-AhR | 0.81 | NR-Aromatase | 0.098 |
| NR-ER | 0.473 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.825 | SR-ARE | 0.907 |
| SR-ATAD5 | 0.669 | SR-HSE | 0.392 |
| SR-MMP | 0.675 | SR-p53 | 0.813 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.