Compound information
- Natural Products
- ZC2324498
- Molecular Formula
- C22H25N3O3
- Molecular Weight
- 379.18959166 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-methoxyphenyl)methylene]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C22H25N3O3/c1-23-21(26)18-6-8-19(9-7-18)24-22(27)25-12-10-16(11-13-25)14-17-4-3-5-20(15-17)28-2/h3-9,14-15H,10-13H2,1-2H3,(H,23,26)(H,24,27)
- InChI Key
- LKMPAENVLOOHFF-UHFFFAOYSA-N
- SMILES
- CNC(=O)c1ccc(NC(=O)N2CCC(=Cc3cccc(OC)c3)CC2)cc1
- Source
- ZINC000473754271
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | 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 | 3.143 |
| LogS | -5.397 | LogD | 2.91 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.978 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.816 | Caco-2 | -5.26 |
| MDCK | -5.427 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.247 | PPB | 97.518 |
| VD | 0.784 | Fu | 1.595 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.173 | CYP1A2 substrate | 0.684 |
| CYP2A6 substrate | 0.463 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.845 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.745 | CYP2C9 inhibitor | 0.68 |
| CYP2C9 substrate | 0.707 | CYP2D6 inhibitor | 0.084 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.589 |
| CYP3A4 inhibitor | 0.868 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.763 | CL | 8.365 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.469 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.059 |
| FDAMDD | 0.77 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.315 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.5 | IGC50 | 3.397 |
| LC50FM | -1.314 | LC50DM | -6.358 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.385 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.91 | NR-Aromatase | 0.043 |
| NR-ER | 0.839 | NR-ER-LBD | 0.412 |
| NR-PPAR-gamma | 0.336 | SR-ARE | 0.873 |
| SR-ATAD5 | 0.782 | SR-HSE | 0.107 |
| SR-MMP | 0.418 | SR-p53 | 0.465 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.