Compound information
- Natural Products
- ZC164234
- Molecular Formula
- C7H5NO4
- Molecular Weight
- 167.02185764 g/mol
- Structure
-
- IUPAC Name
- 3-hydroxy-2-nitro-benzaldehyde
- InChI
- InChI=1S/C7H5NO4/c9-4-5-2-1-3-6(10)7(5)8(11)12/h1-4,10H
- InChI Key
- ADSNHKTXYJZXDF-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(O)c1[N+](=O)[O-]
- Source
- ZINC000034143783
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 80.44 Å2 | LogP | 1.599 |
| LogS | -2.099 | LogD | 0.962 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.962 | Caco-2 | -4.587 |
| MDCK | -4.495 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.135 | PPB | 88.268 |
| VD | 0.569 | Fu | 1.131 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.895 | CYP1A2 substrate | 0.575 |
| CYP2A6 substrate | 0.871 | CYP2B6 substrate | 0.591 |
| CYP2C19 inhibitor | 0.24 | CYP2C19 substrate | 0.531 |
| CYP2C8 substrate | 0.611 | CYP2C9 inhibitor | 0.386 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.105 | CYP2E1 substrate | 0.888 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.268 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.883 | CL | 8.554 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.932 |
| Mutagenicity | 0.132 | Rat Oral Acute Toxicity | 0.421 |
| FDAMDD | 0.12 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.491 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.878 | IGC50 | 3.639 |
| LC50FM | 4.336 | LC50DM | 4.506 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.414 |
| NR-AhR | 0.02 | NR-Aromatase | 0.073 |
| NR-ER | 0.395 | NR-ER-LBD | 0.566 |
| NR-PPAR-gamma | 0.647 | SR-ARE | 0.858 |
| SR-ATAD5 | 0.596 | SR-HSE | 0.219 |
| SR-MMP | 0.908 | SR-p53 | 0.784 |
Similar covalent drugs
No similar covalent drugs found for this compound.