Compound information
- Natural Products
- ZC268410
- Molecular Formula
- C13H14N2O
- Molecular Weight
- 214.110613068 g/mol
- Structure
-
- IUPAC Name
- (4R)-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-/m1/s1
- InChI Key
- PLUIIDRINYZIIS-GFCCVEGCSA-N
- SMILES
- N#C[C@H]1CCN(Cc2ccccc2)CC1=O
- Source
- ZINC000090562457
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 | 1.483 |
| LogS | -2.275 | LogD | 0.841 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.155 |
| HIA | 0.967 | F20 % | 0.946 |
| F30 % | 0.855 | Caco-2 | -4.647 |
| MDCK | -4.293 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.048 | PPB | 32.97 |
| VD | 2.13 | Fu | 0.371 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.487 | CYP1A2 substrate | 0.678 |
| CYP2A6 substrate | 0.884 | CYP2B6 substrate | 0.887 |
| CYP2C19 inhibitor | 0.449 | CYP2C19 substrate | 0.793 |
| CYP2C8 substrate | 0.699 | CYP2C9 inhibitor | 0.011 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.129 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.88 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.966 | CL | 12.079 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.06 | Hepatotoxicity | 0.874 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.592 |
| FDAMDD | 0.923 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.056 | Eye Corrosion | 0.047 |
| Eye Irritation | 0.938 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.134 | IGC50 | 2.517 |
| LC50FM | 3.992 | LC50DM | 3.99 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.241 | NR-AR-LBD | 0.363 |
| NR-AhR | 0.005 | NR-Aromatase | 0.02 |
| NR-ER | 0.318 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.142 | SR-ARE | 0.054 |
| SR-ATAD5 | 0.282 | SR-HSE | 0.07 |
| SR-MMP | 0.008 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.