Compound information
- Natural Products
- ZC1116084
- Molecular Formula
- C15H19NO3
- Molecular Weight
- 261.136493468 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(2-oxoethyl)piperidine-1-carboxylate
- InChI
- InChI=1S/C15H19NO3/c17-11-8-13-6-9-16(10-7-13)15(18)19-12-14-4-2-1-3-5-14/h1-5,11,13H,6-10,12H2
- InChI Key
- SRDLYAHRIXBDKX-UHFFFAOYSA-N
- SMILES
- O=CCC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000002576136
Warheads
- Carbamate
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 2.251 |
| LogS | -2.393 | LogD | 2.308 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.749 | Pgp substrate | 0.003 |
| HIA | 0.971 | F20 % | 0.992 |
| F30 % | 0.756 | Caco-2 | -4.295 |
| MDCK | -4.62 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.404 | PPB | 57.595 |
| VD | 0.847 | Fu | 0.626 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.886 | CYP1A2 substrate | 0.476 |
| CYP2A6 substrate | 0.587 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.767 | CYP2C19 substrate | 0.755 |
| CYP2C8 substrate | 0.587 | CYP2C9 inhibitor | 0.821 |
| CYP2C9 substrate | 0.212 | CYP2D6 inhibitor | 0.078 |
| CYP2D6 substrate | 0.722 | CYP2E1 substrate | 0.288 |
| CYP3A4 inhibitor | 0.179 | CYP3A4 substrate | 0.896 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.706 | CL | 5.686 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.338 | Hepatotoxicity | 0.946 |
| Mutagenicity | 0.05 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.583 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.129 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.579 | Respiratory Toxicity | 0.069 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.37 | IGC50 | 3.715 |
| LC50FM | 3.926 | LC50DM | 5.082 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.324 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.006 | NR-Aromatase | 0.036 |
| NR-ER | 0.272 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.205 | SR-ARE | 0.071 |
| SR-ATAD5 | 0.304 | SR-HSE | 0.213 |
| SR-MMP | 0.009 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.