Compound information
- Natural Products
- ZC653194
- Molecular Formula
- C15H20N2O3
- Molecular Weight
- 276.1473925 g/mol
- Structure
-
- IUPAC Name
- (4S)-1-benzyl-N-methoxy-N-methyl-3-oxo-piperidine-4-carboxamide
- InChI
- InChI=1S/C15H20N2O3/c1-16(20-2)15(19)13-8-9-17(11-14(13)18)10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-/m0/s1
- InChI Key
- DGNYIQBMSDTVDG-ZDUSSCGKSA-N
- SMILES
- CON(C)C(=O)[C@H]1CCN(Cc2ccccc2)CC1=O
- Source
- ZINC000199549508
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 49.85 Å2 | LogP | 0.965 |
| LogS | -1.762 | LogD | 0.611 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.778 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.959 | Caco-2 | -4.637 |
| MDCK | -4.242 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.93 | PPB | 27.382 |
| VD | 1.871 | Fu | 0.183 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.702 |
| CYP2A6 substrate | 0.834 | CYP2B6 substrate | 0.903 |
| CYP2C19 inhibitor | 0.079 | CYP2C19 substrate | 0.938 |
| CYP2C8 substrate | 0.812 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.247 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.827 | CL | 13.826 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.107 | Hepatotoxicity | 0.681 |
| Mutagenicity | 0.264 | Rat Oral Acute Toxicity | 0.194 |
| FDAMDD | 0.777 | Skin Sensitization | 0.927 |
| Carcinogenicity | 0.112 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.086 | Respiratory Toxicity | 0.649 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.186 | IGC50 | 2.323 |
| LC50FM | 3.098 | LC50DM | 2.866 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.279 | NR-AR-LBD | 0.393 |
| NR-AhR | 0.009 | NR-Aromatase | 0.027 |
| NR-ER | 0.339 | NR-ER-LBD | 0.32 |
| NR-PPAR-gamma | 0.168 | SR-ARE | 0.036 |
| SR-ATAD5 | 0.468 | SR-HSE | 0.062 |
| SR-MMP | 0.008 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.