Compound information
- Natural Products
- ZC268579
- Molecular Formula
- C13H15NO2
- Molecular Weight
- 217.11027872 g/mol
- Structure
-
- IUPAC Name
- (4R)-1-benzyl-3-oxo-piperidine-4-carbaldehyde
- InChI
- InChI=1S/C13H15NO2/c15-10-12-6-7-14(9-13(12)16)8-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2/t12-/m1/s1
- InChI Key
- YWIAKSINCGZDTE-GFCCVEGCSA-N
- SMILES
- O=C[C@H]1CCN(Cc2ccccc2)CC1=O
- Source
- ZINC000199548508
Warheads
- Carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 37.38 Å2 | LogP | 0.98 |
| LogS | -1.601 | LogD | 0.427 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.396 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.969 | Caco-2 | -4.43 |
| MDCK | -4.147 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.89 | PPB | 43.252 |
| VD | 2.527 | Fu | 0.2 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.018 | CYP1A2 substrate | 0.583 |
| CYP2A6 substrate | 0.848 | CYP2B6 substrate | 0.879 |
| CYP2C19 inhibitor | 0.429 | CYP2C19 substrate | 0.742 |
| CYP2C8 substrate | 0.608 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.278 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.158 |
| CYP3A4 inhibitor | 0.054 | CYP3A4 substrate | 0.764 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.975 | CL | 15.029 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.331 |
| FDAMDD | 0.635 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.546 |
| Eye Irritation | 0.841 | Respiratory Toxicity | 0.818 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.319 | IGC50 | 2.584 |
| LC50FM | 3.541 | LC50DM | 4.798 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.204 | NR-AR-LBD | 0.442 |
| NR-AhR | 0.006 | NR-Aromatase | 0.03 |
| NR-ER | 0.358 | NR-ER-LBD | 0.269 |
| NR-PPAR-gamma | 0.226 | SR-ARE | 0.045 |
| SR-ATAD5 | 0.277 | SR-HSE | 0.057 |
| SR-MMP | 0.009 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.