Compound information
- Natural Products
- ZC652380
- Molecular Formula
- C15H20N2O3
- Molecular Weight
- 276.1473925 g/mol
- Structure
-
- IUPAC Name
- (4R)-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-/m1/s1
- InChI Key
- DGNYIQBMSDTVDG-CYBMUJFWSA-N
- SMILES
- CON(C)C(=O)[C@@H]1CCN(Cc2ccccc2)CC1=O
- Source
- ZINC000199549496
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 | 1.034 |
| LogS | -2.105 | LogD | 0.449 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.032 |
| HIA | 0.962 | F20 % | 0.987 |
| F30 % | 0.954 | Caco-2 | -4.618 |
| MDCK | -4.199 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.981 | PPB | 26.146 |
| VD | 1.946 | Fu | 0.235 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.689 |
| CYP2A6 substrate | 0.9 | CYP2B6 substrate | 0.89 |
| CYP2C19 inhibitor | 0.518 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.735 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 0.957 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.158 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.967 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.925 | CL | 10.528 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.087 | Hepatotoxicity | 0.553 |
| Mutagenicity | 0.088 | Rat Oral Acute Toxicity | 0.135 |
| FDAMDD | 0.364 | Skin Sensitization | 0.983 |
| Carcinogenicity | 0.027 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.09 | Respiratory Toxicity | 0.525 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.364 | IGC50 | 2.339 |
| LC50FM | 2.929 | LC50DM | 3.28 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.415 | NR-AR-LBD | 0.271 |
| NR-AhR | 0.006 | NR-Aromatase | 0.019 |
| NR-ER | 0.373 | NR-ER-LBD | 0.308 |
| NR-PPAR-gamma | 0.135 | SR-ARE | 0.036 |
| SR-ATAD5 | 0.288 | SR-HSE | 0.065 |
| SR-MMP | 0.007 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.