Compound information
- Natural Products
- ZC815057
- Molecular Formula
- C16H18N4O2
- Molecular Weight
- 298.142975816 g/mol
- Structure
-
- IUPAC Name
- 4-(2-hydroxyphenyl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18N4O2/c21-15-6-2-1-5-14(15)19-8-10-20(11-9-19)16(22)18-13-4-3-7-17-12-13/h1-7,12,21H,8-11H2,(H,18,22)
- InChI Key
- NPNLAGZOOGVAHN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(c2ccccc2O)CC1
- Source
- ZINC000009221195
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 | 2.0 |
| LogS | -2.916 | LogD | 2.372 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.455 |
| HIA | 0.945 | F20 % | 0.991 |
| F30 % | 0.801 | Caco-2 | -4.869 |
| MDCK | -5.219 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.08 | PPB | 88.385 |
| VD | 0.777 | Fu | 0.764 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.122 | CYP1A2 substrate | 0.62 |
| CYP2A6 substrate | 0.568 | CYP2B6 substrate | 0.611 |
| CYP2C19 inhibitor | 0.447 | CYP2C19 substrate | 0.524 |
| CYP2C8 substrate | 0.621 | CYP2C9 inhibitor | 0.82 |
| CYP2C9 substrate | 0.138 | CYP2D6 inhibitor | 0.547 |
| CYP2D6 substrate | 0.927 | CYP2E1 substrate | 0.946 |
| CYP3A4 inhibitor | 0.517 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.966 | CL | 9.176 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.463 | Hepatotoxicity | 0.51 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.685 |
| FDAMDD | 0.168 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.347 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.045 | Respiratory Toxicity | 0.849 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.242 | IGC50 | 2.568 |
| LC50FM | 0.33 | LC50DM | -3.573 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.352 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.898 | NR-Aromatase | 0.041 |
| NR-ER | 0.657 | NR-ER-LBD | 0.403 |
| NR-PPAR-gamma | 0.373 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.645 | SR-HSE | 0.253 |
| SR-MMP | 0.361 | SR-p53 | 0.453 |
Similar covalent drugs
No similar covalent drugs found for this compound.