Compound information
- Natural Products
- ZC164405
- Molecular Formula
- C7H5NO3
- Molecular Weight
- 151.02694302 g/mol
- Structure
-
- IUPAC Name
- 3-nitrobenzaldehyde
- InChI
- InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
- InChI Key
- ZETIVVHRRQLWFW-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc([N+](=O)[O-])c1
- Source
- ZINC000000163576
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 60.21 Å2 | LogP | 1.557 |
| LogS | -2.299 | LogD | 1.556 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.987 |
| F30 % | 0.963 | Caco-2 | -4.562 |
| MDCK | -4.54 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.724 | PPB | 60.754 |
| VD | 0.772 | Fu | 0.384 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.804 |
| CYP2A6 substrate | 0.903 | CYP2B6 substrate | 0.767 |
| CYP2C19 inhibitor | 0.473 | CYP2C19 substrate | 0.783 |
| CYP2C8 substrate | 0.657 | CYP2C9 inhibitor | 0.548 |
| CYP2C9 substrate | 0.032 | CYP2D6 inhibitor | 0.273 |
| CYP2D6 substrate | 0.649 | CYP2E1 substrate | 0.879 |
| CYP3A4 inhibitor | 0.076 | CYP3A4 substrate | 0.289 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.604 | CL | 7.676 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.895 | Rat Oral Acute Toxicity | 0.058 |
| FDAMDD | 0.093 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.653 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.951 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.275 | IGC50 | 3.186 |
| LC50FM | 4.185 | LC50DM | 4.211 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.087 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.004 | NR-Aromatase | 0.044 |
| NR-ER | 0.264 | NR-ER-LBD | 0.385 |
| NR-PPAR-gamma | 0.246 | SR-ARE | 0.246 |
| SR-ATAD5 | 0.507 | SR-HSE | 0.064 |
| SR-MMP | 0.051 | SR-p53 | 0.058 |
Similar covalent drugs
No similar covalent drugs found for this compound.