Compound information
- Natural Products
- ZC821671
- Molecular Formula
- C16H18N4O2
- Molecular Weight
- 298.142975816 g/mol
- Structure
-
- IUPAC Name
- 4-(4-hydroxyphenyl)-N-(4-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18N4O2/c21-15-3-1-14(2-4-15)19-9-11-20(12-10-19)16(22)18-13-5-7-17-8-6-13/h1-8,21H,9-12H2,(H,17,18,22)
- InChI Key
- GZWSDHKWRVMUML-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccncc1)N1CCN(c2ccc(O)cc2)CC1
- Source
- ZINC000056498232
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 68.7 Å2 | LogP | 1.018 |
| LogS | -2.672 | LogD | 2.106 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.112 | Pgp substrate | 0.296 |
| HIA | 0.968 | F20 % | 0.988 |
| F30 % | 0.584 | Caco-2 | -4.973 |
| MDCK | -5.318 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.156 | PPB | 57.686 |
| VD | 0.926 | Fu | 0.245 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.252 | CYP1A2 substrate | 0.627 |
| CYP2A6 substrate | 0.47 | CYP2B6 substrate | 0.566 |
| CYP2C19 inhibitor | 0.418 | CYP2C19 substrate | 0.577 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.647 |
| CYP2C9 substrate | 0.151 | CYP2D6 inhibitor | 0.516 |
| CYP2D6 substrate | 0.943 | CYP2E1 substrate | 0.897 |
| CYP3A4 inhibitor | 0.611 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.965 | CL | 9.317 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.526 | Hepatotoxicity | 0.758 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.647 |
| FDAMDD | 0.494 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.749 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.101 | Respiratory Toxicity | 0.958 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.293 | IGC50 | 2.776 |
| LC50FM | -2.443 | LC50DM | -4.88 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.521 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.884 | NR-Aromatase | 0.047 |
| NR-ER | 0.808 | NR-ER-LBD | 0.762 |
| NR-PPAR-gamma | 0.336 | SR-ARE | 0.917 |
| SR-ATAD5 | 0.766 | SR-HSE | 0.457 |
| SR-MMP | 0.514 | SR-p53 | 0.784 |
Similar covalent drugs
No similar covalent drugs found for this compound.