Compound information
- Natural Products
- ZC2251102
- Molecular Formula
- C20H23N3O3
- Molecular Weight
- 353.173941596 g/mol
- Structure
-
- IUPAC Name
- N4-(4-methoxyphenyl)-N1-phenyl-piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C20H23N3O3/c1-26-18-9-7-17(8-10-18)21-19(24)15-11-13-23(14-12-15)20(25)22-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,21,24)(H,22,25)
- InChI Key
- DHXBGYBSNZPPCS-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1
- Source
- ZINC000009690435
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 70.67 Å2 | LogP | 3.015 |
| LogS | -4.851 | LogD | 3.048 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.207 | Pgp substrate | 0.889 |
| HIA | 0.955 | F20 % | 0.979 |
| F30 % | 0.186 | Caco-2 | -5.045 |
| MDCK | -5.32 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.035 | PPB | 74.617 |
| VD | 0.662 | Fu | 1.855 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.018 | CYP1A2 substrate | 0.635 |
| CYP2A6 substrate | 0.594 | CYP2B6 substrate | 0.499 |
| CYP2C19 inhibitor | 0.89 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.727 | CYP2C9 inhibitor | 0.423 |
| CYP2C9 substrate | 0.963 | CYP2D6 inhibitor | 0.28 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.758 |
| CYP3A4 inhibitor | 0.171 | CYP3A4 substrate | 0.908 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.571 | CL | 6.318 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.807 |
| Mutagenicity | 0.114 | Rat Oral Acute Toxicity | 0.04 |
| FDAMDD | 0.382 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.05 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.156 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.679 | IGC50 | 3.66 |
| LC50FM | -2.211 | LC50DM | 1.218 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.405 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.873 | NR-Aromatase | 0.085 |
| NR-ER | 0.81 | NR-ER-LBD | 0.407 |
| NR-PPAR-gamma | 0.439 | SR-ARE | 0.886 |
| SR-ATAD5 | 0.7 | SR-HSE | 0.155 |
| SR-MMP | 0.733 | SR-p53 | 0.684 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.