Compound information
- Natural Products
- ZC626195
- Molecular Formula
- C14H18N4O2
- Molecular Weight
- 274.142975816 g/mol
- Structure
-
- IUPAC Name
- 4-(cyclopropanecarbonyl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H18N4O2/c19-13(11-3-4-11)17-6-8-18(9-7-17)14(20)16-12-2-1-5-15-10-12/h1-2,5,10-11H,3-4,6-9H2,(H,16,20)
- InChI Key
- YHXPFPYKQURJMA-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(C(=O)C2CC2)CC1
- Source
- ZINC000057769483
Warheads
- Urea carbonyl
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | 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 | 0.365 |
| LogS | -1.5 | LogD | 0.703 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.983 |
| HIA | 0.966 | F20 % | 0.99 |
| F30 % | 0.569 | Caco-2 | -4.649 |
| MDCK | -5.48 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.172 | PPB | 41.391 |
| VD | 0.615 | Fu | 0.24 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.495 |
| CYP2A6 substrate | 0.614 | CYP2B6 substrate | 0.668 |
| CYP2C19 inhibitor | 0.233 | CYP2C19 substrate | 0.554 |
| CYP2C8 substrate | 0.528 | CYP2C9 inhibitor | 0.198 |
| CYP2C9 substrate | 0.474 | CYP2D6 inhibitor | 0.066 |
| CYP2D6 substrate | 0.66 | CYP2E1 substrate | 0.559 |
| CYP3A4 inhibitor | 0.068 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.866 | CL | 4.449 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.095 | Hepatotoxicity | 0.561 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.789 |
| FDAMDD | 0.557 | Skin Sensitization | 0.8 |
| Carcinogenicity | 0.391 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.204 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.284 | IGC50 | 1.778 |
| LC50FM | -8.488 | LC50DM | -4.245 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.276 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.499 | NR-Aromatase | 0.023 |
| NR-ER | 0.377 | NR-ER-LBD | 0.308 |
| NR-PPAR-gamma | 0.2 | SR-ARE | 0.487 |
| SR-ATAD5 | 0.423 | SR-HSE | 0.157 |
| SR-MMP | 0.009 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.