Compound information
- Natural Products
- ZC269354
- Molecular Formula
- C13H14N2O
- Molecular Weight
- 214.110613068 g/mol
- Structure
-
- IUPAC Name
- (4S)-1-benzyl-3-oxo-piperidine-4-carbonitrile
- InChI
- InChI=1S/C13H14N2O/c14-8-12-6-7-15(10-13(12)16)9-11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2/t12-/m0/s1
- InChI Key
- PLUIIDRINYZIIS-LBPRGKRZSA-N
- SMILES
- N#C[C@@H]1CCN(Cc2ccccc2)CC1=O
- Source
- ZINC000094968042
Warheads
- Nitrile
-
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 44.1 Å2 | LogP | 1.347 |
| LogS | -2.099 | LogD | 0.784 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.457 |
| HIA | 0.968 | F20 % | 0.985 |
| F30 % | 0.631 | Caco-2 | -4.545 |
| MDCK | -4.343 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.067 | PPB | 36.928 |
| VD | 2.137 | Fu | 0.225 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.283 | CYP1A2 substrate | 0.688 |
| CYP2A6 substrate | 0.858 | CYP2B6 substrate | 0.918 |
| CYP2C19 inhibitor | 0.206 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.768 | CYP2C9 inhibitor | 0.058 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.186 |
| CYP3A4 inhibitor | 0.074 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.965 | CL | 13.202 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 0.531 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.735 |
| FDAMDD | 0.954 | Skin Sensitization | 0.938 |
| Carcinogenicity | 0.143 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.943 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.31 | IGC50 | 2.567 |
| LC50FM | 4.745 | LC50DM | 4.459 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.855 |
| NR-AhR | 0.006 | NR-Aromatase | 0.024 |
| NR-ER | 0.283 | NR-ER-LBD | 0.514 |
| NR-PPAR-gamma | 0.202 | SR-ARE | 0.048 |
| SR-ATAD5 | 0.545 | SR-HSE | 0.098 |
| SR-MMP | 0.008 | SR-p53 | 0.016 |
Similar covalent drugs
No similar covalent drugs found for this compound.