Compound information
- Natural Products
- ZC20602
- Molecular Formula
- C12H11N3O3
- Molecular Weight
- 245.080041212 g/mol
- Structure
-
- IUPAC Name
- 4-[(2,5-dioxopyrrol-1-yl)methyl]benzohydrazide
- InChI
- InChI=1S/C12H11N3O3/c13-14-12(18)9-3-1-8(2-4-9)7-15-10(16)5-6-11(15)17/h1-6H,7,13H2,(H,14,18)
- InChI Key
- DUKIYCYRLAVRSX-UHFFFAOYSA-N
- SMILES
- NNC(=O)c1ccc(CN2C(=O)C=CC2=O)cc1
- Source
- ZINC000075629720
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 92.5 Å2 | LogP | 0.111 |
| LogS | -2.837 | LogD | -0.185 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.011 |
| HIA | 0.966 | F20 % | 0.99 |
| F30 % | 0.254 | Caco-2 | -5.165 |
| MDCK | -4.795 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 46.026 |
| VD | 0.997 | Fu | 0.519 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.648 |
| CYP2A6 substrate | 0.519 | CYP2B6 substrate | 0.617 |
| CYP2C19 inhibitor | 0.069 | CYP2C19 substrate | 0.735 |
| CYP2C8 substrate | 0.691 | CYP2C9 inhibitor | 0.228 |
| CYP2C9 substrate | 0.976 | CYP2D6 inhibitor | 0.06 |
| CYP2D6 substrate | 0.649 | CYP2E1 substrate | 0.405 |
| CYP3A4 inhibitor | 0.464 | CYP3A4 substrate | 0.873 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.709 | CL | 6.446 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.08 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.923 | Rat Oral Acute Toxicity | 0.773 |
| FDAMDD | 0.224 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.988 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.84 | Respiratory Toxicity | 0.52 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.424 | IGC50 | 3.761 |
| LC50FM | 2.687 | LC50DM | 4.169 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.105 | NR-AR-LBD | 0.444 |
| NR-AhR | 0.965 | NR-Aromatase | 0.094 |
| NR-ER | 0.537 | NR-ER-LBD | 0.43 |
| NR-PPAR-gamma | 0.856 | SR-ARE | 0.809 |
| SR-ATAD5 | 0.712 | SR-HSE | 0.785 |
| SR-MMP | 0.818 | SR-p53 | 0.769 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.