Compound information
- Natural Products
- ZC373937
- Molecular Formula
- C16H19N5O2
- Molecular Weight
- 313.153874848 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-4-pyrimidin-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C16H19N5O2/c1-23-14-5-3-13(4-6-14)19-16(22)21-11-9-20(10-12-21)15-17-7-2-8-18-15/h2-8H,9-12H2,1H3,(H,19,22)
- InChI Key
- GWHMHEYRYXVNSR-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3ncccn3)CC2)cc1
- Source
- ZINC000002346465
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 70.59 Å2 | LogP | 1.579 |
| LogS | -3.135 | LogD | 2.254 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.07 | Pgp substrate | 0.881 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.963 | Caco-2 | -4.675 |
| MDCK | -5.067 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.064 | PPB | 90.175 |
| VD | 0.544 | Fu | 0.986 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.771 | CYP1A2 substrate | 0.649 |
| CYP2A6 substrate | 0.394 | CYP2B6 substrate | 0.618 |
| CYP2C19 inhibitor | 0.278 | CYP2C19 substrate | 0.682 |
| CYP2C8 substrate | 0.701 | CYP2C9 inhibitor | 0.5 |
| CYP2C9 substrate | 0.973 | CYP2D6 inhibitor | 0.126 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.7 |
| CYP3A4 inhibitor | 0.048 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.735 | CL | 5.418 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.257 | Hepatotoxicity | 0.764 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.531 |
| FDAMDD | 0.457 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.91 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.97 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.552 | IGC50 | 2.184 |
| LC50FM | -2.254 | LC50DM | -5.364 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.304 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.763 | NR-Aromatase | 0.04 |
| NR-ER | 0.657 | NR-ER-LBD | 0.283 |
| NR-PPAR-gamma | 0.21 | SR-ARE | 0.812 |
| SR-ATAD5 | 0.651 | SR-HSE | 0.087 |
| SR-MMP | 0.025 | SR-p53 | 0.398 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.