Compound information
- Natural Products
- ZC736967
- Molecular Formula
- C12H15N3O
- Molecular Weight
- 217.1215121 g/mol
- Structure
-
- IUPAC Name
- 4-methylene-N-(3-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C12H15N3O/c1-10-4-7-15(8-5-10)12(16)14-11-3-2-6-13-9-11/h2-3,6,9H,1,4-5,7-8H2,(H,14,16)
- InChI Key
- YTCNCCBRPVHLPV-UHFFFAOYSA-N
- SMILES
- C=C1CCN(C(=O)Nc2cccnc2)CC1
- Source
- ZINC000225544105
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 1.413 |
| LogS | -1.329 | LogD | 1.461 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.035 |
| HIA | 0.956 | F20 % | 0.988 |
| F30 % | 0.273 | Caco-2 | -4.657 |
| MDCK | -5.473 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.952 | PPB | 29.523 |
| VD | 0.708 | Fu | 0.183 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.514 | CYP1A2 substrate | 0.531 |
| CYP2A6 substrate | 0.571 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.075 | CYP2C19 substrate | 0.671 |
| CYP2C8 substrate | 0.579 | CYP2C9 inhibitor | 0.076 |
| CYP2C9 substrate | 0.884 | CYP2D6 inhibitor | 0.094 |
| CYP2D6 substrate | 0.837 | CYP2E1 substrate | 0.957 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.813 | CL | 8.137 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.267 | Hepatotoxicity | 0.557 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.481 |
| FDAMDD | 0.582 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.814 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.033 | Respiratory Toxicity | 0.887 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.168 | IGC50 | 2.03 |
| LC50FM | 2.057 | LC50DM | 1.071 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.114 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.593 | NR-Aromatase | 0.027 |
| NR-ER | 0.375 | NR-ER-LBD | 0.27 |
| NR-PPAR-gamma | 0.254 | SR-ARE | 0.196 |
| SR-ATAD5 | 0.457 | SR-HSE | 0.109 |
| SR-MMP | 0.019 | SR-p53 | 0.026 |
Similar covalent drugs
No similar covalent drugs found for this compound.