Compound information
- Natural Products
- ZC749834
- Molecular Formula
- C12H17N3O
- Molecular Weight
- 219.137162164 g/mol
- Structure
-
- IUPAC Name
- 4-methyl-N-(3-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C12H17N3O/c1-10-4-7-15(8-5-10)12(16)14-11-3-2-6-13-9-11/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,14,16)
- InChI Key
- HYFMAKRGIFZRNC-UHFFFAOYSA-N
- SMILES
- CC1CCN(C(=O)Nc2cccnc2)CC1
- Source
- ZINC000040474188
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 | 1.833 |
| LogS | -1.995 | LogD | 1.806 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.051 | Pgp substrate | 0.08 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.57 | Caco-2 | -4.672 |
| MDCK | -5.335 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.764 | PPB | 53.803 |
| VD | 0.635 | Fu | 0.325 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.216 | CYP1A2 substrate | 0.539 |
| CYP2A6 substrate | 0.822 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.76 | CYP2C19 substrate | 0.674 |
| CYP2C8 substrate | 0.543 | CYP2C9 inhibitor | 0.221 |
| CYP2C9 substrate | 0.294 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.768 | CYP2E1 substrate | 0.862 |
| CYP3A4 inhibitor | 0.049 | CYP3A4 substrate | 0.916 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.673 | CL | 9.229 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.113 | Hepatotoxicity | 0.826 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.093 |
| FDAMDD | 0.283 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.55 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.031 | Respiratory Toxicity | 0.66 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.28 | IGC50 | 2.453 |
| LC50FM | 2.775 | LC50DM | 3.279 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.146 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.379 | NR-Aromatase | 0.125 |
| NR-ER | 0.286 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.263 | SR-ARE | 0.215 |
| SR-ATAD5 | 0.465 | SR-HSE | 0.158 |
| SR-MMP | 0.484 | SR-p53 | 0.041 |
Similar covalent drugs
No similar covalent drugs found for this compound.