Compound information
- Natural Products
- ZC2162002
- Molecular Formula
- C15H12FNO2
- Molecular Weight
- 257.085206844 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-fluorophenoxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C15H12FNO2/c1-2-15(18)17-12-5-9-14(10-6-12)19-13-7-3-11(16)4-8-13/h2-10H,1H2,(H,17,18)
- InChI Key
- BLVDVAVGYBHNOQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
- Source
- ZINC001335298157
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 | 3.782 |
| LogS | -4.698 | LogD | 3.717 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.192 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.722 | Caco-2 | -4.735 |
| MDCK | -4.794 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.831 | PPB | 93.623 |
| VD | 0.573 | Fu | 1.81 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.967 | CYP1A2 substrate | 0.765 |
| CYP2A6 substrate | 0.667 | CYP2B6 substrate | 0.555 |
| CYP2C19 inhibitor | 0.744 | CYP2C19 substrate | 0.873 |
| CYP2C8 substrate | 0.87 | CYP2C9 inhibitor | 0.361 |
| CYP2C9 substrate | 0.912 | CYP2D6 inhibitor | 0.328 |
| CYP2D6 substrate | 0.9 | CYP2E1 substrate | 0.82 |
| CYP3A4 inhibitor | 0.079 | CYP3A4 substrate | 0.801 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.302 | CL | 9.828 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.302 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.98 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.493 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.947 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.799 | Respiratory Toxicity | 0.342 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.428 | IGC50 | 4.573 |
| LC50FM | 6.01 | LC50DM | 6.131 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.213 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.8 | NR-Aromatase | 0.634 |
| NR-ER | 0.834 | NR-ER-LBD | 0.579 |
| NR-PPAR-gamma | 0.864 | SR-ARE | 0.907 |
| SR-ATAD5 | 0.727 | SR-HSE | 0.315 |
| SR-MMP | 0.876 | SR-p53 | 0.833 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.