Compound information
- Natural Products
- ZC190054
- Molecular Formula
- C10H10FNO
- Molecular Weight
- 179.07464216 g/mol
- Structure
-
- IUPAC Name
- N-[(4-fluorophenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C10H10FNO/c1-2-10(13)12-7-8-3-5-9(11)6-4-8/h2-6H,1,7H2,(H,12,13)
- InChI Key
- JUDUJOWHIMYLRZ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(F)cc1
- Source
- ZINC000036334114
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 | 1.686 |
| LogS | -2.883 | LogD | 1.766 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.9 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.714 | Caco-2 | -4.528 |
| MDCK | -4.588 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.967 | PPB | 79.649 |
| VD | 0.806 | Fu | 0.592 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.97 | CYP1A2 substrate | 0.729 |
| CYP2A6 substrate | 0.495 | CYP2B6 substrate | 0.567 |
| CYP2C19 inhibitor | 0.465 | CYP2C19 substrate | 0.744 |
| CYP2C8 substrate | 0.846 | CYP2C9 inhibitor | 0.02 |
| CYP2C9 substrate | 0.599 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.846 | CYP2E1 substrate | 0.744 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.502 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.305 | CL | 7.922 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.902 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.034 |
| FDAMDD | 0.235 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.159 | Eye Corrosion | 0.297 |
| Eye Irritation | 0.959 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.257 | IGC50 | 3.149 |
| LC50FM | 3.667 | LC50DM | 4.531 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.073 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.004 | NR-Aromatase | 0.044 |
| NR-ER | 0.228 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.49 | SR-ARE | 0.441 |
| SR-ATAD5 | 0.416 | SR-HSE | 0.112 |
| SR-MMP | 0.015 | SR-p53 | 0.019 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.