Compound information
- Natural Products
- ZC2158492
- Molecular Formula
- C15H12FNO2
- Molecular Weight
- 257.085206844 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-fluorophenoxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C15H12FNO2/c1-2-15(18)17-12-6-8-13(9-7-12)19-14-5-3-4-11(16)10-14/h2-10H,1H2,(H,17,18)
- InChI Key
- CBBHJWLXUMYYLI-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2cccc(F)c2)cc1
- Source
- ZINC001335323073
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 3.795 |
| LogS | -4.783 | LogD | 3.803 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.089 | Pgp substrate | 0.468 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.583 | Caco-2 | -4.677 |
| MDCK | -4.729 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.846 | PPB | 99.121 |
| VD | 0.798 | Fu | 1.878 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.821 |
| CYP2A6 substrate | 0.651 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.962 | CYP2C19 substrate | 0.908 |
| CYP2C8 substrate | 0.832 | CYP2C9 inhibitor | 0.503 |
| CYP2C9 substrate | 0.885 | CYP2D6 inhibitor | 0.816 |
| CYP2D6 substrate | 0.925 | CYP2E1 substrate | 0.96 |
| CYP3A4 inhibitor | 0.231 | CYP3A4 substrate | 0.752 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.442 | CL | 9.933 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.193 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.946 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.572 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.616 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.792 | Respiratory Toxicity | 0.363 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.394 | IGC50 | 4.509 |
| LC50FM | 5.998 | LC50DM | 6.169 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.229 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.836 | NR-Aromatase | 0.503 |
| NR-ER | 0.82 | NR-ER-LBD | 0.532 |
| NR-PPAR-gamma | 0.859 | SR-ARE | 0.905 |
| SR-ATAD5 | 0.721 | SR-HSE | 0.274 |
| SR-MMP | 0.848 | SR-p53 | 0.817 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.