Compound information
- Natural Products
- ZC286961
- Molecular Formula
- C12H17N3O2
- Molecular Weight
- 235.132076784 g/mol
- Structure
-
- IUPAC Name
- 4-methoxy-N-(3-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C12H17N3O2/c1-17-11-4-7-15(8-5-11)12(16)14-10-3-2-6-13-9-10/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,14,16)
- InChI Key
- WHSIEJNYKCJWND-UHFFFAOYSA-N
- SMILES
- COC1CCN(C(=O)Nc2cccnc2)CC1
- Source
- ZINC000048343934
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 0.561 |
| LogS | -1.717 | LogD | 0.991 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.093 |
| HIA | 0.946 | F20 % | 0.985 |
| F30 % | 0.613 | Caco-2 | -4.68 |
| MDCK | -5.222 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.842 | PPB | 37.083 |
| VD | 0.688 | Fu | 0.086 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.583 |
| CYP2A6 substrate | 0.814 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.212 | CYP2C19 substrate | 0.732 |
| CYP2C8 substrate | 0.59 | CYP2C9 inhibitor | 0.085 |
| CYP2C9 substrate | 0.536 | CYP2D6 inhibitor | 0.04 |
| CYP2D6 substrate | 0.704 | CYP2E1 substrate | 0.59 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.939 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.669 | CL | 9.88 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.277 | Hepatotoxicity | 0.936 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.072 |
| FDAMDD | 0.146 | Skin Sensitization | 0.706 |
| Carcinogenicity | 0.77 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.029 | Respiratory Toxicity | 0.107 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.118 | IGC50 | 1.707 |
| LC50FM | 0.541 | LC50DM | 0.472 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.121 | NR-AR-LBD | 0.188 |
| NR-AhR | 0.267 | NR-Aromatase | 0.046 |
| NR-ER | 0.284 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.183 | SR-ARE | 0.417 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.111 |
| SR-MMP | 0.028 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.