Compound information
- Natural Products
- ZC829627
- Molecular Formula
- C16H19N5O
- Molecular Weight
- 297.158960228 g/mol
- Structure
-
- IUPAC Name
- N-(m-tolyl)-4-pyrimidin-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C16H19N5O/c1-13-4-2-5-14(12-13)19-16(22)21-10-8-20(9-11-21)15-17-6-3-7-18-15/h2-7,12H,8-11H2,1H3,(H,19,22)
- InChI Key
- XTGNPDMORBWSEL-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(c3ncccn3)CC2)c1
- Source
- ZINC000009218691
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 | 2.125 |
| LogS | -2.966 | LogD | 2.702 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.296 | Pgp substrate | 0.308 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.98 | Caco-2 | -4.647 |
| MDCK | -5.093 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.14 | PPB | 97.098 |
| VD | 0.613 | Fu | 0.974 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.507 | CYP1A2 substrate | 0.776 |
| CYP2A6 substrate | 0.539 | CYP2B6 substrate | 0.694 |
| CYP2C19 inhibitor | 0.765 | CYP2C19 substrate | 0.846 |
| CYP2C8 substrate | 0.773 | CYP2C9 inhibitor | 0.613 |
| CYP2C9 substrate | 0.674 | CYP2D6 inhibitor | 0.445 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.925 |
| CYP3A4 inhibitor | 0.129 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.801 | CL | 4.109 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.345 | Hepatotoxicity | 0.822 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.352 |
| FDAMDD | 0.361 | Skin Sensitization | 0.974 |
| Carcinogenicity | 0.906 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.053 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.58 | IGC50 | 2.222 |
| LC50FM | 2.349 | LC50DM | -1.658 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.251 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.793 | NR-Aromatase | 0.032 |
| NR-ER | 0.459 | NR-ER-LBD | 0.259 |
| NR-PPAR-gamma | 0.215 | SR-ARE | 0.832 |
| SR-ATAD5 | 0.519 | SR-HSE | 0.103 |
| SR-MMP | 0.024 | SR-p53 | 0.061 |
Similar covalent drugs
No similar covalent drugs found for this compound.