Compound information
- Natural Products
- ZC476602
- Molecular Formula
- C15H17NO4
- Molecular Weight
- 275.115758024 g/mol
- Structure
-
- IUPAC Name
- ethyl (4S)-1-benzoyl-3-oxo-piperidine-4-carboxylate
- InChI
- InChI=1S/C15H17NO4/c1-2-20-15(19)12-8-9-16(10-13(12)17)14(18)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-/m0/s1
- InChI Key
- UTXCAQGSVCMLOG-LBPRGKRZSA-N
- SMILES
- CCOC(=O)[C@H]1CCN(C(=O)c2ccccc2)CC1=O
- Source
- ZINC000096643864
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 63.68 Å2 | LogP | 1.218 |
| LogS | -2.033 | LogD | 0.348 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.104 | Pgp substrate | 0.257 |
| HIA | 0.962 | F20 % | 0.988 |
| F30 % | 0.406 | Caco-2 | -4.491 |
| MDCK | -4.48 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.041 | PPB | 58.903 |
| VD | 1.146 | Fu | 0.266 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.527 |
| CYP2A6 substrate | 0.587 | CYP2B6 substrate | 0.776 |
| CYP2C19 inhibitor | 0.158 | CYP2C19 substrate | 0.945 |
| CYP2C8 substrate | 0.655 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.612 | CYP2E1 substrate | 0.259 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.872 | CL | 4.255 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.96 |
| Mutagenicity | 0.178 | Rat Oral Acute Toxicity | 0.33 |
| FDAMDD | 0.492 | Skin Sensitization | 0.04 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.454 | Respiratory Toxicity | 0.077 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.164 | IGC50 | 2.335 |
| LC50FM | 3.607 | LC50DM | 4.671 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.315 | NR-AR-LBD | 0.784 |
| NR-AhR | 0.005 | NR-Aromatase | 0.054 |
| NR-ER | 0.484 | NR-ER-LBD | 0.518 |
| NR-PPAR-gamma | 0.369 | SR-ARE | 0.032 |
| SR-ATAD5 | 0.65 | SR-HSE | 0.089 |
| SR-MMP | 0.009 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.