Compound information
- Natural Products
- ZC658408
- Molecular Formula
- C15H17N5O
- Molecular Weight
- 283.143310164 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-pyrazin-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C15H17N5O/c21-15(18-13-4-2-1-3-5-13)20-10-8-19(9-11-20)14-12-16-6-7-17-14/h1-7,12H,8-11H2,(H,18,21)
- InChI Key
- IUJIMOWJGFDDOE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2cnccn2)CC1
- Source
- ZINC000010465706
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 1.792 |
| LogS | -2.769 | LogD | 2.372 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.071 | Pgp substrate | 0.504 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.902 | Caco-2 | -4.723 |
| MDCK | -5.163 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 83.542 |
| VD | 0.648 | Fu | 0.725 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.977 | CYP1A2 substrate | 0.661 |
| CYP2A6 substrate | 0.538 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.675 | CYP2C19 substrate | 0.647 |
| CYP2C8 substrate | 0.659 | CYP2C9 inhibitor | 0.817 |
| CYP2C9 substrate | 0.197 | CYP2D6 inhibitor | 0.224 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.908 |
| CYP3A4 inhibitor | 0.076 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.896 | CL | 5.206 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.267 | Hepatotoxicity | 0.726 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.782 |
| FDAMDD | 0.261 | Skin Sensitization | 0.974 |
| Carcinogenicity | 0.678 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.061 | Respiratory Toxicity | 0.923 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.329 | IGC50 | 2.376 |
| LC50FM | -0.981 | LC50DM | -6.194 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.287 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.831 | NR-Aromatase | 0.032 |
| NR-ER | 0.574 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.199 | SR-ARE | 0.808 |
| SR-ATAD5 | 0.649 | SR-HSE | 0.172 |
| SR-MMP | 0.022 | SR-p53 | 0.165 |
Similar covalent drugs
No similar covalent drugs found for this compound.