Compound information
- Natural Products
- ZC270136
- Molecular Formula
- C14H17N3O
- Molecular Weight
- 243.137162164 g/mol
- Structure
-
- IUPAC Name
- 3-(4-benzylpiperazin-1-yl)-3-oxo-propanenitrile
- InChI
- InChI=1S/C14H17N3O/c15-7-6-14(18)17-10-8-16(9-11-17)12-13-4-2-1-3-5-13/h1-5H,6,8-12H2
- InChI Key
- RDOXBAQERUMMSO-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019514348
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 47.34 Å2 | LogP | 0.551 |
| LogS | -1.939 | LogD | 0.847 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.997 |
| HIA | 0.481 | F20 % | 0.228 |
| F30 % | 0.067 | Caco-2 | -4.944 |
| MDCK | -4.831 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 50.776 |
| VD | 0.711 | Fu | 0.572 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.079 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.888 | CYP2B6 substrate | 0.826 |
| CYP2C19 inhibitor | 0.438 | CYP2C19 substrate | 0.808 |
| CYP2C8 substrate | 0.635 | CYP2C9 inhibitor | 0.06 |
| CYP2C9 substrate | 0.067 | CYP2D6 inhibitor | 0.154 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.338 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.855 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.671 | CL | 6.358 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.455 |
| FDAMDD | 0.331 | Skin Sensitization | 0.958 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.3 |
| Eye Irritation | 0.907 | Respiratory Toxicity | 0.923 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.105 | IGC50 | 2.331 |
| LC50FM | 2.398 | LC50DM | 4.158 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.3 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.016 | NR-Aromatase | 0.014 |
| NR-ER | 0.276 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.104 | SR-ARE | 0.172 |
| SR-ATAD5 | 0.286 | SR-HSE | 0.086 |
| SR-MMP | 0.007 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.