Compound information
- Natural Products
- ZC1224262
- Molecular Formula
- C17H21NO4
- Molecular Weight
- 303.147058152 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(2-ethoxy-2-oxo-ethylidene)piperidine-1-carboxylate
- InChI
- InChI=1S/C17H21NO4/c1-2-21-16(19)12-14-8-10-18(11-9-14)17(20)22-13-15-6-4-3-5-7-15/h3-7,12H,2,8-11,13H2,1H3
- InChI Key
- HDYDVFOKRUEKRB-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C=C1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000039348545
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 55.84 Å2 | LogP | 3.004 |
| LogS | -3.519 | LogD | 2.954 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.728 | Pgp substrate | 0.003 |
| HIA | 0.969 | F20 % | 0.959 |
| F30 % | 0.088 | Caco-2 | -4.39 |
| MDCK | -4.509 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 91.949 |
| VD | 1.113 | Fu | 1.292 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.846 | CYP1A2 substrate | 0.584 |
| CYP2A6 substrate | 0.415 | CYP2B6 substrate | 0.574 |
| CYP2C19 inhibitor | 0.93 | CYP2C19 substrate | 0.65 |
| CYP2C8 substrate | 0.617 | CYP2C9 inhibitor | 0.901 |
| CYP2C9 substrate | 0.94 | CYP2D6 inhibitor | 0.693 |
| CYP2D6 substrate | 0.423 | CYP2E1 substrate | 0.238 |
| CYP3A4 inhibitor | 0.323 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.823 | CL | 5.327 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.747 | Hepatotoxicity | 0.525 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.123 |
| FDAMDD | 0.42 | Skin Sensitization | 0.958 |
| Carcinogenicity | 0.157 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.024 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.479 | IGC50 | 3.547 |
| LC50FM | 3.899 | LC50DM | 4.141 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.336 | NR-AR-LBD | 0.17 |
| NR-AhR | 0.015 | NR-Aromatase | 0.026 |
| NR-ER | 0.305 | NR-ER-LBD | 0.432 |
| NR-PPAR-gamma | 0.179 | SR-ARE | 0.367 |
| SR-ATAD5 | 0.369 | SR-HSE | 0.274 |
| SR-MMP | 0.005 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.