Compound information
- Natural Products
- ZC638117
- Molecular Formula
- C16H21NO4
- Molecular Weight
- 291.147058152 g/mol
- Structure
-
- IUPAC Name
- ethyl (3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-piperidine-3-carboxylate
- InChI
- InChI=1S/C16H21NO4/c1-3-21-16(19)14-11-17(9-8-15(14)18)10-12-4-6-13(20-2)7-5-12/h4-7,14H,3,8-11H2,1-2H3/t14-/m0/s1
- InChI Key
- LWFPHOAFMVSKJZ-AWEZNQCLSA-N
- SMILES
- CCOC(=O)[C@H]1CN(Cc2ccc(OC)cc2)CCC1=O
- Source
- ZINC000098175216
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 55.84 Å2 | LogP | 1.448 |
| LogS | -2.015 | LogD | 1.014 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.004 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.942 | Caco-2 | -4.644 |
| MDCK | -4.545 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.424 | PPB | 41.499 |
| VD | 2.671 | Fu | 0.149 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.021 | CYP1A2 substrate | 0.52 |
| CYP2A6 substrate | 0.535 | CYP2B6 substrate | 0.694 |
| CYP2C19 inhibitor | 0.341 | CYP2C19 substrate | 0.958 |
| CYP2C8 substrate | 0.755 | CYP2C9 inhibitor | 0.031 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.892 | CYP2E1 substrate | 0.217 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.73 | CL | 15.232 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.95 | Hepatotoxicity | 0.07 |
| Mutagenicity | 0.216 | Rat Oral Acute Toxicity | 0.113 |
| FDAMDD | 0.553 | Skin Sensitization | 0.008 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.519 | Respiratory Toxicity | 0.853 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.171 | IGC50 | 2.57 |
| LC50FM | 3.487 | LC50DM | 0.5 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.273 | NR-AR-LBD | 0.418 |
| NR-AhR | 0.006 | NR-Aromatase | 0.025 |
| NR-ER | 0.348 | NR-ER-LBD | 0.354 |
| NR-PPAR-gamma | 0.167 | SR-ARE | 0.036 |
| SR-ATAD5 | 0.509 | SR-HSE | 0.061 |
| SR-MMP | 0.008 | SR-p53 | 0.016 |
Similar covalent drugs
No similar covalent drugs found for this compound.