Compound information
- Natural Products
- ZC891724
- Molecular Formula
- C20H20N2O2
- Molecular Weight
- 320.15247788 g/mol
- Structure
-
- IUPAC Name
- 1-(2-phenylethyl)-3-(2-phenylethylamino)pyrrole-2,5-dione
- InChI
- InChI=1S/C20H20N2O2/c23-19-15-18(21-13-11-16-7-3-1-4-8-16)20(24)22(19)14-12-17-9-5-2-6-10-17/h1-10,15,21H,11-14H2
- InChI Key
- RGABADSGWBLGAS-UHFFFAOYSA-N
- SMILES
- O=C1C=C(NCCc2ccccc2)C(=O)N1CCc1ccccc1
- Source
- ZINC000005888495
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.41 Å2 | LogP | 3.127 |
| LogS | -4.359 | LogD | 3.121 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.979 | Pgp substrate | 0.018 |
| HIA | 0.928 | F20 % | 0.977 |
| F30 % | 0.09 | Caco-2 | -4.732 |
| MDCK | -4.683 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.144 | PPB | 96.125 |
| VD | 1.352 | Fu | 1.718 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.736 | CYP1A2 substrate | 0.556 |
| CYP2A6 substrate | 0.254 | CYP2B6 substrate | 0.606 |
| CYP2C19 inhibitor | 0.96 | CYP2C19 substrate | 0.64 |
| CYP2C8 substrate | 0.665 | CYP2C9 inhibitor | 0.864 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.884 |
| CYP2D6 substrate | 0.554 | CYP2E1 substrate | 0.241 |
| CYP3A4 inhibitor | 0.736 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.744 | CL | 7.673 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.931 | Hepatotoxicity | 0.427 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.596 |
| FDAMDD | 0.503 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.112 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.02 | Respiratory Toxicity | 0.389 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.313 | IGC50 | 3.841 |
| LC50FM | 3.831 | LC50DM | 0.93 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.175 | NR-AR-LBD | 0.269 |
| NR-AhR | 0.197 | NR-Aromatase | 0.113 |
| NR-ER | 0.648 | NR-ER-LBD | 0.441 |
| NR-PPAR-gamma | 0.509 | SR-ARE | 0.749 |
| SR-ATAD5 | 0.634 | SR-HSE | 0.556 |
| SR-MMP | 0.739 | SR-p53 | 0.618 |
Similar covalent drugs
No similar covalent drugs found for this compound.