Compound information
- Natural Products
- ZC1067562
- Molecular Formula
- C12H9NO4
- Molecular Weight
- 231.053157768 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-6-nitro-naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C12H9NO4/c1-17-12-5-2-8-6-9(13(15)16)3-4-10(8)11(12)7-14/h2-7H,1H3
- InChI Key
- BLZILWYUARZODK-UHFFFAOYSA-N
- SMILES
- COc1ccc2cc([N+](=O)[O-])ccc2c1C=O
- Source
- ZINC000003844676
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 69.44 Å2 | LogP | 2.735 |
| LogS | -4.051 | LogD | 2.42 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.013 |
| HIA | 0.963 | F20 % | 0.986 |
| F30 % | 0.965 | Caco-2 | -4.576 |
| MDCK | -4.671 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.087 | PPB | 88.504 |
| VD | 0.665 | Fu | 1.739 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.868 |
| CYP2A6 substrate | 0.929 | CYP2B6 substrate | 0.802 |
| CYP2C19 inhibitor | 0.45 | CYP2C19 substrate | 0.884 |
| CYP2C8 substrate | 0.754 | CYP2C9 inhibitor | 0.219 |
| CYP2C9 substrate | 0.401 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.91 | CYP2E1 substrate | 0.966 |
| CYP3A4 inhibitor | 0.4 | CYP3A4 substrate | 0.38 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.461 | CL | 8.325 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.044 | Hepatotoxicity | 0.957 |
| Mutagenicity | 0.99 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.106 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.896 | Eye Corrosion | 0.655 |
| Eye Irritation | 0.987 | Respiratory Toxicity | 0.993 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.79 | IGC50 | 4.049 |
| LC50FM | 5.284 | LC50DM | 5.168 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.498 | NR-AR-LBD | 0.783 |
| NR-AhR | 0.896 | NR-Aromatase | 0.126 |
| NR-ER | 0.69 | NR-ER-LBD | 0.621 |
| NR-PPAR-gamma | 0.887 | SR-ARE | 0.657 |
| SR-ATAD5 | 0.802 | SR-HSE | 0.739 |
| SR-MMP | 0.9 | SR-p53 | 0.916 |
Similar covalent drugs
No similar covalent drugs found for this compound.