Compound information
- Natural Products
- ZC690707
- Molecular Formula
- C21H32N4O
- Molecular Weight
- 356.257611644 g/mol
- Structure
-
- IUPAC Name
- (E)-4-(dimethylamino)-1-[(3R)-3-(4-phenylpiperazin-1-yl)-1-piperidyl]but-2-en-1-one
- InChI
- InChI=1S/C21H32N4O/c1-22(2)12-7-11-21(26)25-13-6-10-20(18-25)24-16-14-23(15-17-24)19-8-4-3-5-9-19/h3-5,7-9,11,20H,6,10,12-18H2,1-2H3/b11-7+/t20-/m1/s1
- InChI Key
- XDCGIVMWOZBKET-WUTDNEBXSA-N
- SMILES
- CN(C)C/C=C/C(=O)N1CCC[C@@H](N2CCN(c3ccccc3)CC2)C1
- Source
- ZINC002325885115
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 30.03 Å2 | LogP | 1.947 |
| LogS | -2.4 | LogD | 2.919 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.146 | Pgp substrate | 0.957 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.893 | Caco-2 | -4.864 |
| MDCK | -4.93 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 36.925 |
| VD | 1.675 | Fu | 0.467 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.667 |
| CYP2A6 substrate | 0.577 | CYP2B6 substrate | 0.79 |
| CYP2C19 inhibitor | 0.014 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.678 | CYP2C9 inhibitor | 0.017 |
| CYP2C9 substrate | 0.943 | CYP2D6 inhibitor | 0.17 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.411 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.472 | CL | 7.159 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.371 |
| Mutagenicity | 0.055 | Rat Oral Acute Toxicity | 0.766 |
| FDAMDD | 0.51 | Skin Sensitization | 0.481 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.025 |
| Eye Irritation | 0.827 | Respiratory Toxicity | 0.963 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.094 | IGC50 | 2.655 |
| LC50FM | -0.728 | LC50DM | -4.508 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.531 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.006 | NR-Aromatase | 0.007 |
| NR-ER | 0.226 | NR-ER-LBD | 0.302 |
| NR-PPAR-gamma | 0.089 | SR-ARE | 0.081 |
| SR-ATAD5 | 0.359 | SR-HSE | 0.086 |
| SR-MMP | 0.011 | SR-p53 | 0.084 |
Similar covalent drugs
No similar covalent drugs found for this compound.