Compound information
- Natural Products
- ZC281304
- Molecular Formula
- C14H18N2O
- Molecular Weight
- 230.141913196 g/mol
- Structure
-
- IUPAC Name
- 1-(4-benzylpiperazin-1-yl)prop-2-en-1-one
- InChI
- InChI=1S/C14H18N2O/c1-2-14(17)16-10-8-15(9-11-16)12-13-6-4-3-5-7-13/h2-7H,1,8-12H2
- InChI Key
- ALDAIZWQFXPRRR-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000034448712
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.55 Å2 | LogP | 1.461 |
| LogS | -1.865 | LogD | 1.903 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.121 | Pgp substrate | 0.047 |
| HIA | 0.965 | F20 % | 0.971 |
| F30 % | 0.493 | Caco-2 | -4.592 |
| MDCK | -4.663 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 70.787 |
| VD | 1.964 | Fu | 0.393 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.627 |
| CYP2A6 substrate | 0.899 | CYP2B6 substrate | 0.784 |
| CYP2C19 inhibitor | 0.583 | CYP2C19 substrate | 0.742 |
| CYP2C8 substrate | 0.589 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.273 | CYP2D6 inhibitor | 0.194 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.782 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.878 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.515 | CL | 7.58 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.399 | Hepatotoxicity | 0.93 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.742 |
| FDAMDD | 0.422 | Skin Sensitization | 0.975 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.982 |
| Eye Irritation | 0.911 | Respiratory Toxicity | 0.66 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.486 | IGC50 | 2.762 |
| LC50FM | 3.262 | LC50DM | 2.823 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.213 | NR-AR-LBD | 0.459 |
| NR-AhR | 0.005 | NR-Aromatase | 0.015 |
| NR-ER | 0.262 | NR-ER-LBD | 0.37 |
| NR-PPAR-gamma | 0.278 | SR-ARE | 0.908 |
| SR-ATAD5 | 0.532 | SR-HSE | 0.239 |
| SR-MMP | 0.01 | SR-p53 | 0.055 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.