Compound information
- Natural Products
- ZC1868125
- Molecular Formula
- C20H23N3O3
- Molecular Weight
- 353.173941596 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-methoxybenzoyl)amino]-N-phenyl-piperidine-1-carboxamide
- InChI
- InChI=1S/C20H23N3O3/c1-26-18-9-7-15(8-10-18)19(24)21-17-11-13-23(14-12-17)20(25)22-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3,(H,21,24)(H,22,25)
- InChI Key
- VSXICOYOMAWOIT-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)cc1
- Source
- ZINC000012802761
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 | 2.687 |
| LogS | -4.014 | LogD | 2.732 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.082 | Pgp substrate | 0.993 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.396 | Caco-2 | -5.271 |
| MDCK | -5.325 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.06 | PPB | 81.057 |
| VD | 0.537 | Fu | 1.233 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.04 | CYP1A2 substrate | 0.625 |
| CYP2A6 substrate | 0.544 | CYP2B6 substrate | 0.614 |
| CYP2C19 inhibitor | 0.718 | CYP2C19 substrate | 0.724 |
| CYP2C8 substrate | 0.601 | CYP2C9 inhibitor | 0.659 |
| CYP2C9 substrate | 0.165 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.962 | CYP2E1 substrate | 0.665 |
| CYP3A4 inhibitor | 0.134 | CYP3A4 substrate | 0.958 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.474 | CL | 5.97 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.153 | Hepatotoxicity | 0.362 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.079 |
| FDAMDD | 0.37 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.139 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.016 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.153 | IGC50 | 3.765 |
| LC50FM | -2.29 | LC50DM | -1.284 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.298 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.605 | NR-Aromatase | 0.048 |
| NR-ER | 0.716 | NR-ER-LBD | 0.462 |
| NR-PPAR-gamma | 0.334 | SR-ARE | 0.826 |
| SR-ATAD5 | 0.673 | SR-HSE | 0.184 |
| SR-MMP | 0.255 | SR-p53 | 0.386 |
Similar covalent drugs
No similar covalent drugs found for this compound.