Compound information
- Natural Products
- ZC648320
- Molecular Formula
- C16H21NO4
- Molecular Weight
- 291.147058152 g/mol
- Structure
-
- IUPAC Name
- ethyl (3R)-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-/m1/s1
- InChI Key
- LWFPHOAFMVSKJZ-CQSZACIVSA-N
- SMILES
- CCOC(=O)[C@@H]1CN(Cc2ccc(OC)cc2)CCC1=O
- Source
- ZINC000098175215
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 | 1.773 |
| LogS | -2.115 | LogD | 0.996 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.011 |
| HIA | 0.963 | F20 % | 0.936 |
| F30 % | 0.737 | Caco-2 | -4.575 |
| MDCK | -4.388 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.31 | PPB | 28.769 |
| VD | 2.457 | Fu | 0.291 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.137 | CYP1A2 substrate | 0.558 |
| CYP2A6 substrate | 0.489 | CYP2B6 substrate | 0.646 |
| CYP2C19 inhibitor | 0.562 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.674 | CYP2C9 inhibitor | 0.017 |
| CYP2C9 substrate | 0.906 | CYP2D6 inhibitor | 0.197 |
| CYP2D6 substrate | 0.818 | CYP2E1 substrate | 0.232 |
| CYP3A4 inhibitor | 0.159 | CYP3A4 substrate | 0.939 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.793 | CL | 11.623 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.874 | Hepatotoxicity | 0.158 |
| Mutagenicity | 0.117 | Rat Oral Acute Toxicity | 0.126 |
| FDAMDD | 0.148 | Skin Sensitization | 0.074 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.596 | Respiratory Toxicity | 0.717 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.179 | IGC50 | 2.764 |
| LC50FM | 3.467 | LC50DM | 2.003 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.405 | NR-AR-LBD | 0.271 |
| NR-AhR | 0.007 | NR-Aromatase | 0.02 |
| NR-ER | 0.384 | NR-ER-LBD | 0.318 |
| NR-PPAR-gamma | 0.142 | SR-ARE | 0.053 |
| SR-ATAD5 | 0.35 | SR-HSE | 0.057 |
| SR-MMP | 0.007 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.