Compound information
- Natural Products
- ZC428301
- Molecular Formula
- C16H19N5O2
- Molecular Weight
- 313.153874848 g/mol
- Structure
-
- IUPAC Name
- 4-(2-methoxyphenyl)-N-pyrimidin-4-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C16H19N5O2/c1-23-14-5-3-2-4-13(14)20-8-10-21(11-9-20)16(22)19-15-6-7-17-12-18-15/h2-7,12H,8-11H2,1H3,(H,17,18,19,22)
- InChI Key
- FGSMZJCGMOAOTP-UHFFFAOYSA-N
- SMILES
- COc1ccccc1N1CCN(C(=O)Nc2ccncn2)CC1
- Source
- ZINC000190700517
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 | 1.557 |
| LogS | -3.069 | LogD | 2.016 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.133 | Pgp substrate | 0.71 |
| HIA | 0.967 | F20 % | 0.996 |
| F30 % | 0.927 | Caco-2 | -4.696 |
| MDCK | -4.943 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.172 | PPB | 87.055 |
| VD | 0.691 | Fu | 0.656 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.909 | CYP1A2 substrate | 0.6 |
| CYP2A6 substrate | 0.405 | CYP2B6 substrate | 0.658 |
| CYP2C19 inhibitor | 0.446 | CYP2C19 substrate | 0.655 |
| CYP2C8 substrate | 0.663 | CYP2C9 inhibitor | 0.699 |
| CYP2C9 substrate | 0.721 | CYP2D6 inhibitor | 0.061 |
| CYP2D6 substrate | 0.964 | CYP2E1 substrate | 0.814 |
| CYP3A4 inhibitor | 0.43 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.86 | CL | 6.203 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.719 | Hepatotoxicity | 0.969 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.723 |
| FDAMDD | 0.237 | Skin Sensitization | 0.878 |
| Carcinogenicity | 0.786 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.019 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.429 | IGC50 | 2.163 |
| LC50FM | -2.733 | LC50DM | -5.086 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.362 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.882 | NR-Aromatase | 0.047 |
| NR-ER | 0.519 | NR-ER-LBD | 0.274 |
| NR-PPAR-gamma | 0.225 | SR-ARE | 0.839 |
| SR-ATAD5 | 0.677 | SR-HSE | 0.097 |
| SR-MMP | 0.04 | SR-p53 | 0.383 |
Similar covalent drugs
No similar covalent drugs found for this compound.