Compound information
- Natural Products
- ZC639254
- Molecular Formula
- C15H20N4O2
- Molecular Weight
- 288.15862588 g/mol
- Structure
-
- IUPAC Name
- 4-(cyclobutanecarbonyl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C15H20N4O2/c20-14(12-3-1-4-12)18-7-9-19(10-8-18)15(21)17-13-5-2-6-16-11-13/h2,5-6,11-12H,1,3-4,7-10H2,(H,17,21)
- InChI Key
- NIEAKJCYFKJXMO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(C(=O)C2CCC2)CC1
- Source
- ZINC000069569882
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 0.602 |
| LogS | -1.585 | LogD | 0.875 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.983 |
| HIA | 0.97 | F20 % | 0.992 |
| F30 % | 0.725 | Caco-2 | -4.648 |
| MDCK | -5.516 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.169 | PPB | 43.041 |
| VD | 0.504 | Fu | 0.321 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.451 |
| CYP2A6 substrate | 0.497 | CYP2B6 substrate | 0.672 |
| CYP2C19 inhibitor | 0.371 | CYP2C19 substrate | 0.601 |
| CYP2C8 substrate | 0.536 | CYP2C9 inhibitor | 0.247 |
| CYP2C9 substrate | 0.136 | CYP2D6 inhibitor | 0.077 |
| CYP2D6 substrate | 0.489 | CYP2E1 substrate | 0.472 |
| CYP3A4 inhibitor | 0.094 | CYP3A4 substrate | 0.96 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.84 | CL | 4.343 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.172 | Hepatotoxicity | 0.518 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.835 |
| FDAMDD | 0.55 | Skin Sensitization | 0.785 |
| Carcinogenicity | 0.402 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.251 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.345 | IGC50 | 1.951 |
| LC50FM | -7.282 | LC50DM | -4.121 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.285 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.522 | NR-Aromatase | 0.024 |
| NR-ER | 0.371 | NR-ER-LBD | 0.321 |
| NR-PPAR-gamma | 0.247 | SR-ARE | 0.627 |
| SR-ATAD5 | 0.42 | SR-HSE | 0.178 |
| SR-MMP | 0.011 | SR-p53 | 0.051 |
Similar covalent drugs
No similar covalent drugs found for this compound.