Compound information
- Natural Products
- ZC1673747
- Molecular Formula
- C19H13NO3
- Molecular Weight
- 303.089543276 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[(E)-3-oxo-3-phenyl-prop-1-enyl]phenyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C19H13NO3/c21-17(15-6-2-1-3-7-15)10-9-14-5-4-8-16(13-14)20-18(22)11-12-19(20)23/h1-13H/b10-9+
- InChI Key
- BCYUNXCOPPYXEI-MDZDMXLPSA-N
- SMILES
- O=C(/C=C/c1cccc(N2C(=O)C=CC2=O)c1)c1ccccc1
- Source
- ZINC000005003357
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 54.45 Å2 | LogP | 2.212 |
| LogS | -5.36 | LogD | 3.042 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.004 |
| HIA | 0.958 | F20 % | 0.993 |
| F30 % | 0.405 | Caco-2 | -5.049 |
| MDCK | -4.36 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.095 | PPB | 80.779 |
| VD | 0.389 | Fu | 2.167 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.94 | CYP1A2 substrate | 0.615 |
| CYP2A6 substrate | 0.439 | CYP2B6 substrate | 0.679 |
| CYP2C19 inhibitor | 0.489 | CYP2C19 substrate | 0.67 |
| CYP2C8 substrate | 0.687 | CYP2C9 inhibitor | 0.769 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.126 |
| CYP2D6 substrate | 0.124 | CYP2E1 substrate | 0.337 |
| CYP3A4 inhibitor | 0.097 | CYP3A4 substrate | 0.515 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.723 | CL | 0.24 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.655 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.072 |
| FDAMDD | 0.277 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.676 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.137 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.095 | IGC50 | 5.136 |
| LC50FM | 5.967 | LC50DM | 4.66 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.185 | NR-AR-LBD | 0.52 |
| NR-AhR | 0.266 | NR-Aromatase | 0.57 |
| NR-ER | 0.847 | NR-ER-LBD | 0.716 |
| NR-PPAR-gamma | 0.916 | SR-ARE | 0.942 |
| SR-ATAD5 | 0.871 | SR-HSE | 0.858 |
| SR-MMP | 0.966 | SR-p53 | 0.935 |
Similar covalent drugs
No similar covalent drugs found for this compound.