Compound information
- Natural Products
- ZC889863
- Molecular Formula
- C17H23N3O2
- Molecular Weight
- 301.179026976 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C17H23N3O2/c1-4-16(21)18-14-5-7-15(8-6-14)19-9-11-20(12-10-19)17(22)13(2)3/h4-8,13H,1,9-12H2,2-3H3,(H,18,21)
- InChI Key
- XHNNTIMGDUZEKJ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1
- Source
- ZINC000016323442
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.65 Å2 | LogP | 2.085 |
| LogS | -3.372 | LogD | 2.163 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.127 | Pgp substrate | 0.289 |
| HIA | 0.966 | F20 % | 0.99 |
| F30 % | 0.906 | Caco-2 | -4.813 |
| MDCK | -4.983 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.085 | PPB | 85.336 |
| VD | 0.907 | Fu | 1.264 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.538 |
| CYP2A6 substrate | 0.622 | CYP2B6 substrate | 0.54 |
| CYP2C19 inhibitor | 0.561 | CYP2C19 substrate | 0.709 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.194 |
| CYP2C9 substrate | 0.245 | CYP2D6 inhibitor | 0.043 |
| CYP2D6 substrate | 0.461 | CYP2E1 substrate | 0.5 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.977 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.748 | CL | 7.097 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.075 | Hepatotoxicity | 0.904 |
| Mutagenicity | 0.135 | Rat Oral Acute Toxicity | 0.63 |
| FDAMDD | 0.502 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.869 | Eye Corrosion | 0.125 |
| Eye Irritation | 0.669 | Respiratory Toxicity | 0.084 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.038 | IGC50 | 3.089 |
| LC50FM | -0.197 | LC50DM | -2.8 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.513 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.729 | NR-Aromatase | 0.03 |
| NR-ER | 0.57 | NR-ER-LBD | 0.508 |
| NR-PPAR-gamma | 0.563 | SR-ARE | 0.898 |
| SR-ATAD5 | 0.752 | SR-HSE | 0.274 |
| SR-MMP | 0.053 | SR-p53 | 0.727 |
Similar covalent drugs
No similar covalent drugs found for this compound.