Compound information
- Natural Products
- ZC750542
- Molecular Formula
- C10H9ClFNO
- Molecular Weight
- 213.035669808 g/mol
- Structure
-
- IUPAC Name
- N-[(3-chloro-4-fluoro-phenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C10H9ClFNO/c1-2-10(14)13-6-7-3-4-9(12)8(11)5-7/h2-5H,1,6H2,(H,13,14)
- InChI Key
- NWGWNDONSWTREI-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(F)c(Cl)c1
- Source
- ZINC000053155701
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.492 |
| LogS | -3.314 | LogD | 2.766 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.139 | Pgp substrate | 0.704 |
| HIA | 0.961 | F20 % | 0.986 |
| F30 % | 0.476 | Caco-2 | -4.655 |
| MDCK | -4.693 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.96 | PPB | 97.536 |
| VD | 0.926 | Fu | 1.206 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.793 |
| CYP2A6 substrate | 0.56 | CYP2B6 substrate | 0.665 |
| CYP2C19 inhibitor | 0.876 | CYP2C19 substrate | 0.753 |
| CYP2C8 substrate | 0.805 | CYP2C9 inhibitor | 0.133 |
| CYP2C9 substrate | 0.988 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.874 | CYP2E1 substrate | 0.934 |
| CYP3A4 inhibitor | 0.086 | CYP3A4 substrate | 0.952 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.323 | CL | 7.589 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.038 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.242 | Skin Sensitization | 0.711 |
| Carcinogenicity | 0.186 | Eye Corrosion | 0.108 |
| Eye Irritation | 0.949 | Respiratory Toxicity | 0.023 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.613 | IGC50 | 3.611 |
| LC50FM | 4.349 | LC50DM | 5.151 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.111 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.008 | NR-Aromatase | 0.046 |
| NR-ER | 0.246 | NR-ER-LBD | 0.335 |
| NR-PPAR-gamma | 0.591 | SR-ARE | 0.556 |
| SR-ATAD5 | 0.473 | SR-HSE | 0.13 |
| SR-MMP | 0.017 | SR-p53 | 0.058 |
Similar covalent drugs
No similar covalent drugs found for this compound.