Compound information
- Natural Products
- ZC786776
- Molecular Formula
- C14H16ClN3O
- Molecular Weight
- 277.098189812 g/mol
- Structure
-
- IUPAC Name
- 3-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-3-oxo-propanenitrile
- InChI
- InChI=1S/C14H16ClN3O/c1-11-2-3-12(15)10-13(11)17-6-8-18(9-7-17)14(19)4-5-16/h2-3,10H,4,6-9H2,1H3
- InChI Key
- VPDVTBKPRFUJLU-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)CC#N)CC1
- Source
- ZINC000003886787
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 47.34 Å2 | LogP | 2.353 |
| LogS | -3.454 | LogD | 2.331 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.892 | Pgp substrate | 0.995 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.902 | Caco-2 | -4.62 |
| MDCK | -4.832 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.878 | PPB | 80.264 |
| VD | 0.605 | Fu | 0.567 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.709 | CYP2B6 substrate | 0.75 |
| CYP2C19 inhibitor | 0.616 | CYP2C19 substrate | 0.788 |
| CYP2C8 substrate | 0.802 | CYP2C9 inhibitor | 0.089 |
| CYP2C9 substrate | 0.898 | CYP2D6 inhibitor | 0.061 |
| CYP2D6 substrate | 0.825 | CYP2E1 substrate | 0.553 |
| CYP3A4 inhibitor | 0.597 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.585 | CL | 5.324 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.173 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.335 |
| FDAMDD | 0.496 | Skin Sensitization | 0.965 |
| Carcinogenicity | 0.165 | Eye Corrosion | 0.736 |
| Eye Irritation | 0.904 | Respiratory Toxicity | 0.895 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.097 | IGC50 | 2.9 |
| LC50FM | 1.842 | LC50DM | 4.186 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.295 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.324 | NR-Aromatase | 0.024 |
| NR-ER | 0.268 | NR-ER-LBD | 0.329 |
| NR-PPAR-gamma | 0.127 | SR-ARE | 0.501 |
| SR-ATAD5 | 0.366 | SR-HSE | 0.075 |
| SR-MMP | 0.007 | SR-p53 | 0.026 |
Similar covalent drugs
No similar covalent drugs found for this compound.