Compound information
- Natural Products
- ZC164530
- Molecular Formula
- C7H5NO4
- Molecular Weight
- 167.02185764 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-3-nitro-benzaldehyde
- InChI
- InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H
- InChI Key
- YTHJCZRFJGXPTL-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)c([N+](=O)[O-])c1
- Source
- ZINC000000562702
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 | 1.593 |
| LogS | -2.73 | LogD | 1.108 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.964 | Caco-2 | -4.541 |
| MDCK | -4.6 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.199 | PPB | 83.425 |
| VD | 0.735 | Fu | 0.789 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.447 | CYP1A2 substrate | 0.772 |
| CYP2A6 substrate | 0.906 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.103 | CYP2C19 substrate | 0.676 |
| CYP2C8 substrate | 0.606 | CYP2C9 inhibitor | 0.122 |
| CYP2C9 substrate | 0.038 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.261 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.329 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.884 | CL | 8.64 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.456 |
| Mutagenicity | 0.204 | Rat Oral Acute Toxicity | 0.053 |
| FDAMDD | 0.112 | Skin Sensitization | 0.945 |
| Carcinogenicity | 0.761 | Eye Corrosion | 0.947 |
| Eye Irritation | 0.964 | Respiratory Toxicity | 0.977 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.408 | IGC50 | 3.711 |
| LC50FM | 4.407 | LC50DM | 4.325 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.155 | NR-AR-LBD | 0.394 |
| NR-AhR | 0.014 | NR-Aromatase | 0.062 |
| NR-ER | 0.47 | NR-ER-LBD | 0.61 |
| NR-PPAR-gamma | 0.614 | SR-ARE | 0.859 |
| SR-ATAD5 | 0.628 | SR-HSE | 0.179 |
| SR-MMP | 0.899 | SR-p53 | 0.61 |
Similar covalent drugs
No similar covalent drugs found for this compound.