Compound information
- Natural Products
- ZC81324
- Molecular Formula
- C10H14N4O
- Molecular Weight
- 206.116761068 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C10H14N4O/c15-10(14-6-4-11-5-7-14)13-9-2-1-3-12-8-9/h1-3,8,11H,4-7H2,(H,13,15)
- InChI Key
- XXDQBBKYUFLWET-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCNCC1
- Source
- ZINC000077299647
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.26 Å2 | LogP | -0.085 |
| LogS | 0.066 | LogD | -0.192 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.987 |
| HIA | 0.757 | F20 % | 0.984 |
| F30 % | 0.403 | Caco-2 | -4.876 |
| MDCK | -5.825 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.779 | PPB | 27.733 |
| VD | 1.568 | Fu | 0.011 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.028 | CYP1A2 substrate | 0.647 |
| CYP2A6 substrate | 0.874 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.011 | CYP2C19 substrate | 0.692 |
| CYP2C8 substrate | 0.581 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.927 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.915 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.731 | CL | 8.716 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.563 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.542 |
| FDAMDD | 0.303 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.157 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.261 | Respiratory Toxicity | 0.773 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.128 | IGC50 | 1.628 |
| LC50FM | 1.418 | LC50DM | -2.76 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.066 | NR-Aromatase | 0.02 |
| NR-ER | 0.349 | NR-ER-LBD | 0.286 |
| NR-PPAR-gamma | 0.189 | SR-ARE | 0.072 |
| SR-ATAD5 | 0.411 | SR-HSE | 0.097 |
| SR-MMP | 0.008 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.