Compound information
- Natural Products
- ZC1416362
- Molecular Formula
- C21H25N3O3
- Molecular Weight
- 367.18959166 g/mol
- Structure
-
- IUPAC Name
- N-benzyl-4-[(4-methoxybenzoyl)amino]piperidine-1-carboxamide
- InChI
- InChI=1S/C21H25N3O3/c1-27-19-9-7-17(8-10-19)20(25)23-18-11-13-24(14-12-18)21(26)22-15-16-5-3-2-4-6-16/h2-10,18H,11-15H2,1H3,(H,22,26)(H,23,25)
- InChI Key
- UAPIOHQYGSYMED-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1
- Source
- ZINC000015935372
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 70.67 Å2 | LogP | 2.273 |
| LogS | -3.774 | LogD | 2.397 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.136 | Pgp substrate | 0.998 |
| HIA | 0.965 | F20 % | 0.947 |
| F30 % | 0.023 | Caco-2 | -5.007 |
| MDCK | -5.357 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 90.89 |
| VD | 0.95 | Fu | 0.861 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.02 | CYP1A2 substrate | 0.65 |
| CYP2A6 substrate | 0.553 | CYP2B6 substrate | 0.726 |
| CYP2C19 inhibitor | 0.706 | CYP2C19 substrate | 0.738 |
| CYP2C8 substrate | 0.667 | CYP2C9 inhibitor | 0.79 |
| CYP2C9 substrate | 0.084 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.964 | CYP2E1 substrate | 0.692 |
| CYP3A4 inhibitor | 0.764 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.434 | CL | 5.329 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.249 | Hepatotoxicity | 0.362 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.097 |
| FDAMDD | 0.461 | Skin Sensitization | 0.827 |
| Carcinogenicity | 0.064 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.349 | IGC50 | 3.727 |
| LC50FM | -2.82 | LC50DM | -5.088 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.175 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.027 | NR-Aromatase | 0.033 |
| NR-ER | 0.599 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.228 | SR-ARE | 0.694 |
| SR-ATAD5 | 0.6 | SR-HSE | 0.177 |
| SR-MMP | 0.129 | SR-p53 | 0.049 |
Similar covalent drugs
No similar covalent drugs found for this compound.