Compound information
- Natural Products
- ZC343780
- Molecular Formula
- C15H14O6S
- Molecular Weight
- 322.051109168 g/mol
- Structure
-
- IUPAC Name
- (3S)-2,2-dimethyl-5,6-dioxo-3,4-dihydrobenzo[h]chromene-3-sulfonic acid
- InChI
- InChI=1S/C15H14O6S/c1-15(2)11(22(18,19)20)7-10-13(17)12(16)8-5-3-4-6-9(8)14(10)21-15/h3-6,11H,7H2,1-2H3,(H,18,19,20)/t11-/m0/s1
- InChI Key
- FPVRRLQVZHMBFE-NSHDSACASA-N
- SMILES
- CC1(C)OC2=C(C[C@@H]1S(=O)(=O)O)C(=O)C(=O)c1ccccc12
- Source
- ZINC000001653703
Warheads
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 97.74 Å2 | LogP | 0.915 |
| LogS | -2.282 | LogD | 1.149 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.094 | Pgp substrate | 0.002 |
| HIA | 0.946 | F20 % | 0.422 |
| F30 % | 0.262 | Caco-2 | -5.044 |
| MDCK | -4.745 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.208 | PPB | 63.837 |
| VD | 0.735 | Fu | 0.85 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.259 |
| CYP2A6 substrate | 0.3 | CYP2B6 substrate | 0.526 |
| CYP2C19 inhibitor | 0.241 | CYP2C19 substrate | 0.677 |
| CYP2C8 substrate | 0.569 | CYP2C9 inhibitor | 0.109 |
| CYP2C9 substrate | 0.923 | CYP2D6 inhibitor | 0.918 |
| CYP2D6 substrate | 0.127 | CYP2E1 substrate | 0.299 |
| CYP3A4 inhibitor | 0.157 | CYP3A4 substrate | 0.056 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.449 | CL | 1.35 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.864 |
| Mutagenicity | 0.947 | Rat Oral Acute Toxicity | 0.681 |
| FDAMDD | 0.523 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.572 | Eye Corrosion | 0.036 |
| Eye Irritation | 0.858 | Respiratory Toxicity | 0.867 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.752 | IGC50 | 3.759 |
| LC50FM | 4.898 | LC50DM | 4.743 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.476 | NR-AR-LBD | 0.429 |
| NR-AhR | 0.02 | NR-Aromatase | 0.085 |
| NR-ER | 0.319 | NR-ER-LBD | 0.474 |
| NR-PPAR-gamma | 0.503 | SR-ARE | 0.396 |
| SR-ATAD5 | 0.437 | SR-HSE | 0.068 |
| SR-MMP | 0.075 | SR-p53 | 0.58 |
Similar covalent drugs
No similar covalent drugs found for this compound.