Compound information
- Natural Products
- ZC433459
- Molecular Formula
- C17H22N4O2
- Molecular Weight
- 314.174275944 g/mol
- Structure
-
- IUPAC Name
- N-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-pyridyl]cyclopropanecarboxamide
- InChI
- InChI=1S/C17H22N4O2/c22-16(12-1-2-12)19-15-6-5-14(11-18-15)20-7-9-21(10-8-20)17(23)13-3-4-13/h5-6,11-13H,1-4,7-10H2,(H,18,19,22)
- InChI Key
- XNIVYGGFHPQCPM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(N2CCN(C(=O)C3CC3)CC2)cn1)C1CC1
- Source
- ZINC000095958408
Warheads
- Cyclopropane
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 1.237 |
| LogS | -3.252 | LogD | 1.662 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.854 |
| HIA | 0.951 | F20 % | 0.988 |
| F30 % | 0.637 | Caco-2 | -4.677 |
| MDCK | -5.097 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 51.821 |
| VD | 1.381 | Fu | 0.565 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.344 |
| CYP2A6 substrate | 0.365 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.433 | CYP2C19 substrate | 0.454 |
| CYP2C8 substrate | 0.584 | CYP2C9 inhibitor | 0.348 |
| CYP2C9 substrate | 0.585 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.73 | CYP2E1 substrate | 0.267 |
| CYP3A4 inhibitor | 0.091 | CYP3A4 substrate | 0.866 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.345 | CL | 1.435 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.063 | Hepatotoxicity | 0.316 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.761 |
| FDAMDD | 0.71 | Skin Sensitization | 0.007 |
| Carcinogenicity | 0.314 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.239 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.304 | IGC50 | 2.086 |
| LC50FM | -17.897 | LC50DM | -6.061 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.746 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.452 | NR-Aromatase | 0.03 |
| NR-ER | 0.661 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.295 | SR-ARE | 0.778 |
| SR-ATAD5 | 0.749 | SR-HSE | 0.464 |
| SR-MMP | 0.025 | SR-p53 | 0.668 |
Similar covalent drugs
No similar covalent drugs found for this compound.