Compound information
- Natural Products
- ZC267214
- Molecular Formula
- C13H15NO2
- Molecular Weight
- 217.11027872 g/mol
- Structure
-
- IUPAC Name
- (4S)-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-/m0/s1
- InChI Key
- YWIAKSINCGZDTE-LBPRGKRZSA-N
- SMILES
- O=C[C@@H]1CCN(Cc2ccccc2)CC1=O
- Source
- ZINC000199548523
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 | 0.901 |
| LogS | -1.376 | LogD | 0.411 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.154 | Pgp substrate | 0.917 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.965 | Caco-2 | -4.481 |
| MDCK | -4.183 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.386 | PPB | 49.949 |
| VD | 2.764 | Fu | 0.117 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.034 | CYP1A2 substrate | 0.619 |
| CYP2A6 substrate | 0.837 | CYP2B6 substrate | 0.903 |
| CYP2C19 inhibitor | 0.16 | CYP2C19 substrate | 0.909 |
| CYP2C8 substrate | 0.716 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.072 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.21 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.911 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.976 | CL | 18.094 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.171 | Hepatotoxicity | 0.82 |
| Mutagenicity | 0.425 | Rat Oral Acute Toxicity | 0.385 |
| FDAMDD | 0.772 | Skin Sensitization | 0.966 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.039 |
| Eye Irritation | 0.798 | Respiratory Toxicity | 0.793 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.075 | IGC50 | 2.502 |
| LC50FM | 3.604 | LC50DM | 4.77 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.154 | NR-AR-LBD | 0.831 |
| NR-AhR | 0.008 | NR-Aromatase | 0.038 |
| NR-ER | 0.393 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.485 | SR-ARE | 0.047 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.064 |
| SR-MMP | 0.01 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.