Compound information
- Natural Products
- ZC64676
- Molecular Formula
- C10H6O5S
- Molecular Weight
- 237.993594292 g/mol
- Structure
-
- IUPAC Name
- 1,4-dioxonaphthalene-2-sulfonic acid
- InChI
- InChI=1S/C10H6O5S/c11-8-5-9(16(13,14)15)10(12)7-4-2-1-3-6(7)8/h1-5H,(H,13,14,15)
- InChI Key
- IAGVANYWTGRDOU-UHFFFAOYSA-N
- SMILES
- O=C1C=C(S(=O)(=O)O)C(=O)c2ccccc21
- Source
- ZINC000001553995
Warheads
- Vinylsulfone
-
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 88.51 Å2 | LogP | -0.213 |
| LogS | -1.74 | LogD | -0.164 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.224 | Pgp substrate | 0.001 |
| HIA | 0.919 | F20 % | 0.891 |
| F30 % | 0.182 | Caco-2 | -4.654 |
| MDCK | -4.686 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.835 | PPB | 76.344 |
| VD | 0.472 | Fu | 0.416 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.338 |
| CYP2A6 substrate | 0.265 | CYP2B6 substrate | 0.512 |
| CYP2C19 inhibitor | 0.012 | CYP2C19 substrate | 0.527 |
| CYP2C8 substrate | 0.465 | CYP2C9 inhibitor | 0.017 |
| CYP2C9 substrate | 0.176 | CYP2D6 inhibitor | 0.286 |
| CYP2D6 substrate | 0.049 | CYP2E1 substrate | 0.232 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.035 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.481 | CL | 1.022 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.255 | Hepatotoxicity | 0.959 |
| Mutagenicity | 0.989 | Rat Oral Acute Toxicity | 0.172 |
| FDAMDD | 0.43 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.876 | Eye Corrosion | 0.959 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.979 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.19 | IGC50 | 4.396 |
| LC50FM | 4.744 | LC50DM | 4.776 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.251 | NR-AR-LBD | 0.382 |
| NR-AhR | 0.267 | NR-Aromatase | 0.036 |
| NR-ER | 0.268 | NR-ER-LBD | 0.412 |
| NR-PPAR-gamma | 0.582 | SR-ARE | 0.771 |
| SR-ATAD5 | 0.361 | SR-HSE | 0.038 |
| SR-MMP | 0.167 | SR-p53 | 0.396 |
Similar covalent drugs
No similar covalent drugs found for this compound.