Compound information
- Natural Products
- ZC1466521
- Molecular Formula
- C22H22N2O2
- Molecular Weight
- 346.168127944 g/mol
- Structure
-
- IUPAC Name
- (Z)-1,4-bis(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ene-1,4-dione
- InChI
- InChI=1S/C22H22N2O2/c25-21(23-13-11-17-5-1-3-7-19(17)15-23)9-10-22(26)24-14-12-18-6-2-4-8-20(18)16-24/h1-10H,11-16H2/b10-9-
- InChI Key
- CYOKMVNEKBJUHR-KTKRTIGZSA-N
- SMILES
- O=C(/C=C\C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1
- Source
- ZINC000029589812
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.62 Å2 | LogP | 2.837 |
| LogS | -3.96 | LogD | 3.448 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.345 | Pgp substrate | 0.996 |
| HIA | 0.961 | F20 % | 0.845 |
| F30 % | 0.294 | Caco-2 | -4.529 |
| MDCK | -4.876 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 98.025 |
| VD | 3.405 | Fu | 1.807 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.934 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.427 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.953 | CYP2C19 substrate | 0.582 |
| CYP2C8 substrate | 0.758 | CYP2C9 inhibitor | 0.76 |
| CYP2C9 substrate | 0.289 | CYP2D6 inhibitor | 0.698 |
| CYP2D6 substrate | 0.868 | CYP2E1 substrate | 0.442 |
| CYP3A4 inhibitor | 0.789 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.747 | CL | 8.088 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.639 | Hepatotoxicity | 0.826 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.447 |
| FDAMDD | 0.615 | Skin Sensitization | 0.483 |
| Carcinogenicity | 0.027 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.043 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.614 | IGC50 | 3.886 |
| LC50FM | -2.359 | LC50DM | -3.029 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.098 | NR-AR-LBD | 0.331 |
| NR-AhR | 0.31 | NR-Aromatase | 0.006 |
| NR-ER | 0.187 | NR-ER-LBD | 0.316 |
| NR-PPAR-gamma | 0.184 | SR-ARE | 0.913 |
| SR-ATAD5 | 0.394 | SR-HSE | 0.04 |
| SR-MMP | 0.009 | SR-p53 | 0.806 |
Similar covalent drugs
No similar covalent drugs found for this compound.