Compound information
- Natural Products
- ZC277500
- Molecular Formula
- C10H8O4S
- Molecular Weight
- 224.014329736 g/mol
- Structure
-
- IUPAC Name
- 2-hydroxynaphthalene-1-sulfonic acid
- InChI
- InChI=1S/C10H8O4S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6,11H,(H,12,13,14)
- InChI Key
- SGBQUMZTGSQNAO-UHFFFAOYSA-N
- SMILES
- O=S(=O)(O)c1c(O)ccc2ccccc12
- Source
- ZINC000001669720
Warheads
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 74.6 Å2 | LogP | -0.046 |
| LogS | -1.846 | LogD | 0.578 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.004 |
| HIA | 0.803 | F20 % | 0.846 |
| F30 % | 0.565 | Caco-2 | -5.322 |
| MDCK | -4.941 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.049 | PPB | 81.423 |
| VD | 0.763 | Fu | 0.817 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.555 |
| CYP2A6 substrate | 0.574 | CYP2B6 substrate | 0.54 |
| CYP2C19 inhibitor | 0.004 | CYP2C19 substrate | 0.683 |
| CYP2C8 substrate | 0.701 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 0.088 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.18 | CYP2E1 substrate | 0.667 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.087 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.795 | CL | 1.512 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.123 | Hepatotoxicity | 0.068 |
| Mutagenicity | 0.106 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.423 | Skin Sensitization | 0.014 |
| Carcinogenicity | 0.104 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.897 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.128 | IGC50 | 3.518 |
| LC50FM | 3.497 | LC50DM | 3.909 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.15 | NR-AR-LBD | 0.451 |
| NR-AhR | 0.828 | NR-Aromatase | 0.048 |
| NR-ER | 0.442 | NR-ER-LBD | 0.432 |
| NR-PPAR-gamma | 0.624 | SR-ARE | 0.492 |
| SR-ATAD5 | 0.298 | SR-HSE | 0.035 |
| SR-MMP | 0.174 | SR-p53 | 0.079 |
Similar covalent drugs
No similar covalent drugs found for this compound.