Compound information
- Natural Products
- ZC395807
- Molecular Formula
- C14H17NO3
- Molecular Weight
- 247.120843404 g/mol
- Structure
-
- IUPAC Name
- methyl (4S)-1-benzyl-3-oxo-piperidine-4-carboxylate
- InChI
- InChI=1S/C14H17NO3/c1-18-14(17)12-7-8-15(10-13(12)16)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m0/s1
- InChI Key
- ZBQNYNWPYXTUTB-LBPRGKRZSA-N
- SMILES
- COC(=O)[C@H]1CCN(Cc2ccccc2)CC1=O
- Source
- ZINC000004946225
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 1.369 |
| LogS | -1.62 | LogD | 0.591 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.924 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.927 | Caco-2 | -4.547 |
| MDCK | -4.187 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.326 | PPB | 46.482 |
| VD | 2.647 | Fu | 0.321 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.625 |
| CYP2A6 substrate | 0.739 | CYP2B6 substrate | 0.89 |
| CYP2C19 inhibitor | 0.174 | CYP2C19 substrate | 0.942 |
| CYP2C8 substrate | 0.823 | CYP2C9 inhibitor | 0.032 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.227 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.785 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.93 | CL | 15.68 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.362 | Hepatotoxicity | 0.813 |
| Mutagenicity | 0.045 | Rat Oral Acute Toxicity | 0.213 |
| FDAMDD | 0.86 | Skin Sensitization | 0.76 |
| Carcinogenicity | 0.06 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.664 | Respiratory Toxicity | 0.778 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.081 | IGC50 | 2.576 |
| LC50FM | 3.343 | LC50DM | 3.089 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.192 | NR-AR-LBD | 0.572 |
| NR-AhR | 0.003 | NR-Aromatase | 0.031 |
| NR-ER | 0.316 | NR-ER-LBD | 0.345 |
| NR-PPAR-gamma | 0.179 | SR-ARE | 0.03 |
| SR-ATAD5 | 0.497 | SR-HSE | 0.064 |
| SR-MMP | 0.008 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.