Compound information
- Natural Products
- ZC2187666
- Molecular Formula
- C19H23N3O2
- Molecular Weight
- 325.179026976 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-4-(3-pyridylmethyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O2/c1-24-18-6-4-17(5-7-18)21-19(23)22-11-8-15(9-12-22)13-16-3-2-10-20-14-16/h2-7,10,14-15H,8-9,11-13H2,1H3,(H,21,23)
- InChI Key
- AVCGBWJRXXJSLA-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCC(Cc3cccnc3)CC2)cc1
- Source
- ZINC000095457615
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 3.248 |
| LogS | -3.419 | LogD | 3.044 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.071 | Pgp substrate | 0.438 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.906 | Caco-2 | -4.769 |
| MDCK | -5.117 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.062 | PPB | 84.249 |
| VD | 0.774 | Fu | 1.17 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.831 | CYP1A2 substrate | 0.703 |
| CYP2A6 substrate | 0.678 | CYP2B6 substrate | 0.642 |
| CYP2C19 inhibitor | 0.837 | CYP2C19 substrate | 0.774 |
| CYP2C8 substrate | 0.742 | CYP2C9 inhibitor | 0.831 |
| CYP2C9 substrate | 0.575 | CYP2D6 inhibitor | 0.355 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.894 |
| CYP3A4 inhibitor | 0.852 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.592 | CL | 11.64 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.889 | Hepatotoxicity | 0.881 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.085 |
| FDAMDD | 0.586 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.096 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.607 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.979 | IGC50 | 3.73 |
| LC50FM | 1.535 | LC50DM | 2.496 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.189 | NR-AR-LBD | 0.168 |
| NR-AhR | 0.766 | NR-Aromatase | 0.83 |
| NR-ER | 0.572 | NR-ER-LBD | 0.326 |
| NR-PPAR-gamma | 0.304 | SR-ARE | 0.816 |
| SR-ATAD5 | 0.638 | SR-HSE | 0.303 |
| SR-MMP | 0.799 | SR-p53 | 0.326 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.