Compound information
- Natural Products
- ZC164482
- Molecular Formula
- C7H5NO4
- Molecular Weight
- 167.02185764 g/mol
- Structure
-
- IUPAC Name
- 3-hydroxy-4-nitro-benzaldehyde
- InChI
- InChI=1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H
- InChI Key
- AUBBVPIQUDFRQI-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc([N+](=O)[O-])c(O)c1
- Source
- ZINC000034781158
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 | 1.721 |
| LogS | -2.662 | LogD | 1.132 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.969 | Caco-2 | -4.574 |
| MDCK | -4.602 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.217 | PPB | 80.936 |
| VD | 0.634 | Fu | 0.829 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.856 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.903 | CYP2B6 substrate | 0.613 |
| CYP2C19 inhibitor | 0.14 | CYP2C19 substrate | 0.64 |
| CYP2C8 substrate | 0.606 | CYP2C9 inhibitor | 0.16 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.189 | CYP2E1 substrate | 0.968 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.405 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.882 | CL | 9.38 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.581 |
| Mutagenicity | 0.112 | Rat Oral Acute Toxicity | 0.055 |
| FDAMDD | 0.147 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.589 | Eye Corrosion | 0.96 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.477 | IGC50 | 3.579 |
| LC50FM | 4.286 | LC50DM | 4.346 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.398 |
| NR-AhR | 0.018 | NR-Aromatase | 0.059 |
| NR-ER | 0.443 | NR-ER-LBD | 0.586 |
| NR-PPAR-gamma | 0.627 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.608 | SR-HSE | 0.162 |
| SR-MMP | 0.878 | SR-p53 | 0.591 |
Similar covalent drugs
No similar covalent drugs found for this compound.