Compound information
- Natural Products
- ZC656038
- Molecular Formula
- C14H16N6O
- Molecular Weight
- 284.138559132 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)-4-pyrimidin-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C14H16N6O/c21-14(18-12-3-1-4-15-11-12)20-9-7-19(8-10-20)13-16-5-2-6-17-13/h1-6,11H,7-10H2,(H,18,21)
- InChI Key
- OWFIIFMPUSIHDK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(c2ncccn2)CC1
- Source
- ZINC000040474187
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 0.87 |
| LogS | -1.977 | LogD | 1.037 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.538 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.972 | Caco-2 | -4.725 |
| MDCK | -5.255 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.201 | PPB | 82.88 |
| VD | 0.667 | Fu | 0.337 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.55 | CYP1A2 substrate | 0.587 |
| CYP2A6 substrate | 0.49 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.138 | CYP2C19 substrate | 0.58 |
| CYP2C8 substrate | 0.602 | CYP2C9 inhibitor | 0.495 |
| CYP2C9 substrate | 0.194 | CYP2D6 inhibitor | 0.295 |
| CYP2D6 substrate | 0.944 | CYP2E1 substrate | 0.796 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.855 | CL | 5.285 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.092 | Hepatotoxicity | 0.441 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.588 |
| FDAMDD | 0.364 | Skin Sensitization | 0.936 |
| Carcinogenicity | 0.781 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.032 | Respiratory Toxicity | 0.89 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.665 | IGC50 | 1.632 |
| LC50FM | -0.128 | LC50DM | -3.752 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.196 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.711 | NR-Aromatase | 0.035 |
| NR-ER | 0.409 | NR-ER-LBD | 0.276 |
| NR-PPAR-gamma | 0.184 | SR-ARE | 0.77 |
| SR-ATAD5 | 0.571 | SR-HSE | 0.117 |
| SR-MMP | 0.015 | SR-p53 | 0.079 |
Similar covalent drugs
No similar covalent drugs found for this compound.