Compound information
- Natural Products
- ZC464179
- Molecular Formula
- C15H17N5O
- Molecular Weight
- 283.143310164 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-pyrimidin-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C15H17N5O/c21-15(18-13-5-2-1-3-6-13)20-11-9-19(10-12-20)14-16-7-4-8-17-14/h1-8H,9-12H2,(H,18,21)
- InChI Key
- LDUSMZINHQWUGO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2ncccn2)CC1
- Source
- ZINC000000157795
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 | 1.548 |
| LogS | -2.799 | LogD | 2.189 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.531 |
| HIA | 0.964 | F20 % | 0.995 |
| F30 % | 0.975 | Caco-2 | -4.653 |
| MDCK | -5.103 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.087 | PPB | 88.893 |
| VD | 0.568 | Fu | 0.833 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.766 | CYP1A2 substrate | 0.622 |
| CYP2A6 substrate | 0.526 | CYP2B6 substrate | 0.646 |
| CYP2C19 inhibitor | 0.488 | CYP2C19 substrate | 0.63 |
| CYP2C8 substrate | 0.626 | CYP2C9 inhibitor | 0.548 |
| CYP2C9 substrate | 0.344 | CYP2D6 inhibitor | 0.36 |
| CYP2D6 substrate | 0.947 | CYP2E1 substrate | 0.802 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.851 | CL | 4.383 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.085 | Hepatotoxicity | 0.687 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.585 |
| FDAMDD | 0.237 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.809 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.155 | Respiratory Toxicity | 0.95 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.418 | IGC50 | 2.226 |
| LC50FM | 2.315 | LC50DM | -3.103 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.273 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.753 | NR-Aromatase | 0.03 |
| NR-ER | 0.534 | NR-ER-LBD | 0.272 |
| NR-PPAR-gamma | 0.218 | SR-ARE | 0.798 |
| SR-ATAD5 | 0.553 | SR-HSE | 0.132 |
| SR-MMP | 0.022 | SR-p53 | 0.072 |
Similar covalent drugs
No similar covalent drugs found for this compound.