Compound information
- Natural Products
- ZC1771806
- Molecular Formula
- C19H20FN3O
- Molecular Weight
- 325.15904048 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C19H20FN3O/c1-2-19(24)21-16-5-9-18(10-6-16)23-13-11-22(12-14-23)17-7-3-15(20)4-8-17/h2-10H,1,11-14H2,(H,21,24)
- InChI Key
- DMUBXVKBEKVHBF-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
- Source
- ZINC001772718315
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.87 |
| LogS | -5.297 | LogD | 3.488 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.971 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.97 | Caco-2 | -4.973 |
| MDCK | -5.005 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.029 | PPB | 94.086 |
| VD | 1.196 | Fu | 1.888 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.024 | CYP1A2 substrate | 0.697 |
| CYP2A6 substrate | 0.459 | CYP2B6 substrate | 0.518 |
| CYP2C19 inhibitor | 0.308 | CYP2C19 substrate | 0.743 |
| CYP2C8 substrate | 0.863 | CYP2C9 inhibitor | 0.394 |
| CYP2C9 substrate | 0.247 | CYP2D6 inhibitor | 0.099 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.74 |
| CYP3A4 inhibitor | 0.1 | CYP3A4 substrate | 0.926 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.504 | CL | 6.331 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.815 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.084 | Rat Oral Acute Toxicity | 0.766 |
| FDAMDD | 0.563 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.945 | Eye Corrosion | 0.021 |
| Eye Irritation | 0.686 | Respiratory Toxicity | 0.517 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.635 | IGC50 | 4.197 |
| LC50FM | -1.231 | LC50DM | -3.147 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.691 | NR-AR-LBD | 0.34 |
| NR-AhR | 0.727 | NR-Aromatase | 0.038 |
| NR-ER | 0.787 | NR-ER-LBD | 0.625 |
| NR-PPAR-gamma | 0.855 | SR-ARE | 0.939 |
| SR-ATAD5 | 0.868 | SR-HSE | 0.445 |
| SR-MMP | 0.761 | SR-p53 | 0.831 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.