Compound information
- Natural Products
- ZC70063
- Molecular Formula
- C10H8N2O2
- Molecular Weight
- 188.058577496 g/mol
- Structure
-
- IUPAC Name
- 1-(3-pyridylmethyl)pyrrole-2,5-dione
- InChI
- InChI=1S/C10H8N2O2/c13-9-3-4-10(14)12(9)7-8-2-1-5-11-6-8/h1-6H,7H2
- InChI Key
- HHZAECLKJPABDN-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1Cc1cccnc1
- Source
- ZINC000011535755
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 50.27 Å2 | LogP | 0.455 |
| LogS | -1.229 | LogD | -0.049 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.07 | Pgp substrate | 0.009 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.8 | Caco-2 | -4.682 |
| MDCK | -4.494 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 67.41 |
| VD | 0.604 | Fu | 0.384 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.639 |
| CYP2A6 substrate | 0.603 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.06 | CYP2C19 substrate | 0.675 |
| CYP2C8 substrate | 0.686 | CYP2C9 inhibitor | 0.323 |
| CYP2C9 substrate | 0.571 | CYP2D6 inhibitor | 0.049 |
| CYP2D6 substrate | 0.369 | CYP2E1 substrate | 0.61 |
| CYP3A4 inhibitor | 0.149 | CYP3A4 substrate | 0.699 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.796 | CL | 6.695 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.291 |
| Mutagenicity | 0.052 | Rat Oral Acute Toxicity | 0.491 |
| FDAMDD | 0.194 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.326 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.871 | Respiratory Toxicity | 0.139 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.865 | IGC50 | 3.522 |
| LC50FM | 2.92 | LC50DM | 3.782 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.107 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.023 | NR-Aromatase | 0.132 |
| NR-ER | 0.203 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.824 | SR-ARE | 0.904 |
| SR-ATAD5 | 0.625 | SR-HSE | 0.92 |
| SR-MMP | 0.037 | SR-p53 | 0.609 |
Similar covalent drugs
No similar covalent drugs found for this compound.