Compound information
- Natural Products
- ZC1067594
- Molecular Formula
- C11H7NO3
- Molecular Weight
- 201.042593084 g/mol
- Structure
-
- IUPAC Name
- 2-nitronaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C11H7NO3/c13-7-10-9-4-2-1-3-8(9)5-6-11(10)12(14)15/h1-7H
- InChI Key
- RBNOOAYOTXDPKR-UHFFFAOYSA-N
- SMILES
- O=Cc1c([N+](=O)[O-])ccc2ccccc12
- Source
- ZINC000013547544
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| 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 | 2.664 |
| LogS | -3.687 | LogD | 2.171 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.972 | Caco-2 | -4.68 |
| MDCK | -4.544 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.187 | PPB | 88.844 |
| VD | 0.866 | Fu | 1.598 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.808 |
| CYP2A6 substrate | 0.903 | CYP2B6 substrate | 0.713 |
| CYP2C19 inhibitor | 0.637 | CYP2C19 substrate | 0.854 |
| CYP2C8 substrate | 0.742 | CYP2C9 inhibitor | 0.307 |
| CYP2C9 substrate | 0.038 | CYP2D6 inhibitor | 0.049 |
| CYP2D6 substrate | 0.422 | CYP2E1 substrate | 0.97 |
| CYP3A4 inhibitor | 0.105 | CYP3A4 substrate | 0.971 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.397 | CL | 6.429 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.944 |
| Mutagenicity | 0.98 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.074 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.955 | Eye Corrosion | 0.778 |
| Eye Irritation | 0.992 | Respiratory Toxicity | 0.978 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.952 | IGC50 | 4.085 |
| LC50FM | 5.18 | LC50DM | 5.157 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.343 | NR-AR-LBD | 0.624 |
| NR-AhR | 0.841 | NR-Aromatase | 0.062 |
| NR-ER | 0.664 | NR-ER-LBD | 0.638 |
| NR-PPAR-gamma | 0.897 | SR-ARE | 0.751 |
| SR-ATAD5 | 0.729 | SR-HSE | 0.625 |
| SR-MMP | 0.909 | SR-p53 | 0.886 |
Similar covalent drugs
No similar covalent drugs found for this compound.