Compound information
- Natural Products
- ZC2376203
- Molecular Formula
- C20H24N2O2
- Molecular Weight
- 324.183778008 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(3-methoxyphenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C20H24N2O2/c1-24-19-9-5-8-18(15-19)21-20(23)22-12-10-17(11-13-22)14-16-6-3-2-4-7-16/h2-9,15,17H,10-14H2,1H3,(H,21,23)
- InChI Key
- WHLKDEDHIYWVMN-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)N2CCC(Cc3ccccc3)CC2)c1
- Source
- ZINC000006741584
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 4.355 |
| LogS | -5.006 | LogD | 4.07 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.131 | Pgp substrate | 0.095 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.931 | Caco-2 | -4.744 |
| MDCK | -4.895 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.071 | PPB | 97.665 |
| VD | 0.574 | Fu | 1.919 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.727 | CYP1A2 substrate | 0.753 |
| CYP2A6 substrate | 0.556 | CYP2B6 substrate | 0.663 |
| CYP2C19 inhibitor | 0.991 | CYP2C19 substrate | 0.913 |
| CYP2C8 substrate | 0.732 | CYP2C9 inhibitor | 0.817 |
| CYP2C9 substrate | 0.049 | CYP2D6 inhibitor | 0.926 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.564 |
| CYP3A4 inhibitor | 0.67 | CYP3A4 substrate | 0.947 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.51 | CL | 9.282 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.964 | Hepatotoxicity | 0.953 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.483 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.045 | Respiratory Toxicity | 0.138 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.159 | IGC50 | 4.466 |
| LC50FM | 4.302 | LC50DM | 4.571 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.202 | NR-AR-LBD | 0.16 |
| NR-AhR | 0.606 | NR-Aromatase | 0.178 |
| NR-ER | 0.61 | NR-ER-LBD | 0.369 |
| NR-PPAR-gamma | 0.306 | SR-ARE | 0.778 |
| SR-ATAD5 | 0.569 | SR-HSE | 0.219 |
| SR-MMP | 0.829 | SR-p53 | 0.13 |
Similar covalent drugs
No similar covalent drugs found for this compound.