Compound information
- Natural Products
- ZC1196893
- Molecular Formula
- C17H19N3O2
- Molecular Weight
- 297.147726848 g/mol
- Structure
-
- IUPAC Name
- 4-(4-hydroxyphenyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19N3O2/c21-16-8-6-15(7-9-16)19-10-12-20(13-11-19)17(22)18-14-4-2-1-3-5-14/h1-9,21H,10-13H2,(H,18,22)
- InChI Key
- PNZZNNLKSKJYFE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2ccc(O)cc2)CC1
- Source
- ZINC000005338381
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 55.81 Å2 | LogP | 2.471 |
| LogS | -3.449 | LogD | 2.897 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.176 | Pgp substrate | 0.275 |
| HIA | 0.969 | F20 % | 0.987 |
| F30 % | 0.441 | Caco-2 | -4.93 |
| MDCK | -5.28 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.173 | PPB | 73.671 |
| VD | 1.159 | Fu | 1.016 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.061 | CYP1A2 substrate | 0.632 |
| CYP2A6 substrate | 0.521 | CYP2B6 substrate | 0.527 |
| CYP2C19 inhibitor | 0.576 | CYP2C19 substrate | 0.596 |
| CYP2C8 substrate | 0.691 | CYP2C9 inhibitor | 0.441 |
| CYP2C9 substrate | 0.117 | CYP2D6 inhibitor | 0.329 |
| CYP2D6 substrate | 0.929 | CYP2E1 substrate | 0.889 |
| CYP3A4 inhibitor | 0.129 | CYP3A4 substrate | 0.961 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.978 | CL | 9.159 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.8 | Hepatotoxicity | 0.649 |
| Mutagenicity | 0.088 | Rat Oral Acute Toxicity | 0.612 |
| FDAMDD | 0.216 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.936 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.447 | Respiratory Toxicity | 0.753 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.036 | IGC50 | 3.812 |
| LC50FM | 1.337 | LC50DM | -3.048 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.597 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.891 | NR-Aromatase | 0.026 |
| NR-ER | 0.855 | NR-ER-LBD | 0.798 |
| NR-PPAR-gamma | 0.325 | SR-ARE | 0.927 |
| SR-ATAD5 | 0.755 | SR-HSE | 0.225 |
| SR-MMP | 0.877 | SR-p53 | 0.731 |
Similar covalent drugs
No similar covalent drugs found for this compound.