Compound information
- Natural Products
- ZC2191931
- Molecular Formula
- C20H22N2O3
- Molecular Weight
- 338.163042564 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(phenylcarbamoyl)piperidine-1-carboxylate
- InChI
- InChI=1S/C20H22N2O3/c23-19(21-18-9-5-2-6-10-18)17-11-13-22(14-12-17)20(24)25-15-16-7-3-1-4-8-16/h1-10,17H,11-15H2,(H,21,23)
- InChI Key
- OBBKNFYBKOUIBJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)C1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000072755326
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | 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 | 3.393 |
| LogS | -4.556 | LogD | 3.428 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.82 | Pgp substrate | 0.054 |
| HIA | 0.97 | F20 % | 0.995 |
| F30 % | 0.41 | Caco-2 | -4.523 |
| MDCK | -4.68 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 89.495 |
| VD | 0.746 | Fu | 1.478 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.08 | CYP1A2 substrate | 0.619 |
| CYP2A6 substrate | 0.71 | CYP2B6 substrate | 0.652 |
| CYP2C19 inhibitor | 0.955 | CYP2C19 substrate | 0.776 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.917 |
| CYP2C9 substrate | 0.887 | CYP2D6 inhibitor | 0.702 |
| CYP2D6 substrate | 0.889 | CYP2E1 substrate | 0.506 |
| CYP3A4 inhibitor | 0.163 | CYP3A4 substrate | 0.932 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.485 | CL | 3.821 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.093 | Hepatotoxicity | 0.436 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.163 |
| FDAMDD | 0.244 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.039 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.058 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.385 | IGC50 | 4.301 |
| LC50FM | 3.135 | LC50DM | 3.362 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.382 | NR-AR-LBD | 0.176 |
| NR-AhR | 0.367 | NR-Aromatase | 0.041 |
| NR-ER | 0.562 | NR-ER-LBD | 0.468 |
| NR-PPAR-gamma | 0.287 | SR-ARE | 0.741 |
| SR-ATAD5 | 0.492 | SR-HSE | 0.41 |
| SR-MMP | 0.072 | SR-p53 | 0.116 |
Similar covalent drugs
No similar covalent drugs found for this compound.