Compound information
- Natural Products
- ZC834563
- Molecular Formula
- C16H19N5O
- Molecular Weight
- 297.158960228 g/mol
- Structure
-
- IUPAC Name
- N-(o-tolyl)-4-pyrimidin-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C16H19N5O/c1-13-5-2-3-6-14(13)19-16(22)21-11-9-20(10-12-21)15-17-7-4-8-18-15/h2-8H,9-12H2,1H3,(H,19,22)
- InChI Key
- ALKSLVZJNZGOMN-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(c2ncccn2)CC1
- Source
- ZINC000006701676
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 | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 1.807 |
| LogS | -2.824 | LogD | 2.26 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.111 | Pgp substrate | 0.643 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.978 | Caco-2 | -4.508 |
| MDCK | -5.119 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.048 | PPB | 93.052 |
| VD | 0.624 | Fu | 0.932 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.437 | CYP1A2 substrate | 0.638 |
| CYP2A6 substrate | 0.469 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.236 | CYP2C19 substrate | 0.65 |
| CYP2C8 substrate | 0.711 | CYP2C9 inhibitor | 0.195 |
| CYP2C9 substrate | 0.888 | CYP2D6 inhibitor | 0.085 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.732 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.755 | CL | 3.329 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.793 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.627 |
| FDAMDD | 0.282 | Skin Sensitization | 0.968 |
| Carcinogenicity | 0.818 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.035 | Respiratory Toxicity | 0.915 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.46 | IGC50 | 2.066 |
| LC50FM | 2.079 | LC50DM | -2.345 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.275 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.763 | NR-Aromatase | 0.031 |
| NR-ER | 0.42 | NR-ER-LBD | 0.254 |
| NR-PPAR-gamma | 0.217 | SR-ARE | 0.817 |
| SR-ATAD5 | 0.496 | SR-HSE | 0.109 |
| SR-MMP | 0.018 | SR-p53 | 0.062 |
Similar covalent drugs
No similar covalent drugs found for this compound.