Compound information
- Natural Products
- ZC1469913
- Molecular Formula
- C22H22N2O2
- Molecular Weight
- 346.168127944 g/mol
- Structure
-
- IUPAC Name
- (E)-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-MDZDMXLPSA-N
- SMILES
- O=C(/C=C/C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1
- Source
- ZINC000004900874
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 | 3.143 |
| LogS | -4.269 | LogD | 4.046 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.995 |
| HIA | 0.952 | F20 % | 0.946 |
| F30 % | 0.038 | Caco-2 | -4.692 |
| MDCK | -4.784 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 99.019 |
| VD | 3.564 | Fu | 2.012 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.904 | CYP1A2 substrate | 0.693 |
| CYP2A6 substrate | 0.423 | CYP2B6 substrate | 0.64 |
| CYP2C19 inhibitor | 0.699 | CYP2C19 substrate | 0.514 |
| CYP2C8 substrate | 0.77 | CYP2C9 inhibitor | 0.766 |
| CYP2C9 substrate | 0.857 | CYP2D6 inhibitor | 0.954 |
| CYP2D6 substrate | 0.936 | CYP2E1 substrate | 0.379 |
| CYP3A4 inhibitor | 0.723 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.579 | CL | 5.434 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.196 | Hepatotoxicity | 0.241 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.083 |
| FDAMDD | 0.713 | Skin Sensitization | 0.88 |
| Carcinogenicity | 0.044 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.041 | Respiratory Toxicity | 0.03 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.693 | IGC50 | 3.709 |
| LC50FM | 0.287 | LC50DM | -1.335 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.133 | NR-AR-LBD | 0.342 |
| NR-AhR | 0.691 | NR-Aromatase | 0.025 |
| NR-ER | 0.723 | NR-ER-LBD | 0.564 |
| NR-PPAR-gamma | 0.774 | SR-ARE | 0.654 |
| SR-ATAD5 | 0.821 | SR-HSE | 0.413 |
| SR-MMP | 0.111 | SR-p53 | 0.677 |
Similar covalent drugs
No similar covalent drugs found for this compound.