Compound information
- Natural Products
- ZC2251362
- Molecular Formula
- C21H24N2O3
- Molecular Weight
- 352.178692628 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(p-tolylcarbamoyl)piperidine-1-carboxylate
- InChI
- InChI=1S/C21H24N2O3/c1-16-7-9-19(10-8-16)22-20(24)18-11-13-23(14-12-18)21(25)26-15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H,22,24)
- InChI Key
- KKFVILLPQBHEEW-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)cc1
- Source
- ZINC000091690223
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.64 Å2 | LogP | 3.814 |
| LogS | -5.067 | LogD | 3.739 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.138 |
| HIA | 0.972 | F20 % | 0.994 |
| F30 % | 0.641 | Caco-2 | -4.535 |
| MDCK | -4.673 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 94.324 |
| VD | 0.672 | Fu | 1.687 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.675 |
| CYP2A6 substrate | 0.679 | CYP2B6 substrate | 0.615 |
| CYP2C19 inhibitor | 0.967 | CYP2C19 substrate | 0.847 |
| CYP2C8 substrate | 0.833 | CYP2C9 inhibitor | 0.91 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.407 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.504 |
| CYP3A4 inhibitor | 0.576 | CYP3A4 substrate | 0.958 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.332 | CL | 3.815 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.174 | Hepatotoxicity | 0.402 |
| Mutagenicity | 0.059 | Rat Oral Acute Toxicity | 0.087 |
| FDAMDD | 0.43 | Skin Sensitization | 0.943 |
| Carcinogenicity | 0.074 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.64 | IGC50 | 4.214 |
| LC50FM | 2.686 | LC50DM | 2.97 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.362 | NR-AR-LBD | 0.177 |
| NR-AhR | 0.593 | NR-Aromatase | 0.049 |
| NR-ER | 0.529 | NR-ER-LBD | 0.433 |
| NR-PPAR-gamma | 0.287 | SR-ARE | 0.791 |
| SR-ATAD5 | 0.522 | SR-HSE | 0.334 |
| SR-MMP | 0.188 | SR-p53 | 0.241 |
Similar covalent drugs
No similar covalent drugs found for this compound.