Compound information
- Natural Products
- ZC702478
- Molecular Formula
- C21H32N4O
- Molecular Weight
- 356.257611644 g/mol
- Structure
-
- IUPAC Name
- (E)-4-(dimethylamino)-1-[(3S)-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-/m0/s1
- InChI Key
- XDCGIVMWOZBKET-OEMHODTASA-N
- SMILES
- CN(C)C/C=C/C(=O)N1CCC[C@H](N2CCN(c3ccccc3)CC2)C1
- Source
- ZINC002325885114
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 | 1.864 |
| LogS | -2.466 | LogD | 2.927 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.254 | Pgp substrate | 0.984 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.792 | Caco-2 | -4.899 |
| MDCK | -4.958 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 1.0 | PPB | 61.643 |
| VD | 1.357 | Fu | 0.463 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.664 |
| CYP2A6 substrate | 0.62 | CYP2B6 substrate | 0.827 |
| CYP2C19 inhibitor | 0.015 | CYP2C19 substrate | 0.865 |
| CYP2C8 substrate | 0.691 | CYP2C9 inhibitor | 0.02 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.134 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.642 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.493 | CL | 7.396 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.05 | Hepatotoxicity | 0.177 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.775 |
| FDAMDD | 0.544 | Skin Sensitization | 0.197 |
| Carcinogenicity | 0.038 | Eye Corrosion | 0.032 |
| Eye Irritation | 0.847 | Respiratory Toxicity | 0.967 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.134 | IGC50 | 2.69 |
| LC50FM | -4.559 | LC50DM | -6.363 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.47 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.005 | NR-Aromatase | 0.01 |
| NR-ER | 0.229 | NR-ER-LBD | 0.312 |
| NR-PPAR-gamma | 0.101 | SR-ARE | 0.082 |
| SR-ATAD5 | 0.365 | SR-HSE | 0.093 |
| SR-MMP | 0.009 | SR-p53 | 0.064 |
Similar covalent drugs
No similar covalent drugs found for this compound.