Compound information
- Natural Products
- ZC342913
- Molecular Formula
- C15H14O6S
- Molecular Weight
- 322.051109168 g/mol
- Structure
-
- IUPAC Name
- (3R)-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-/m1/s1
- InChI Key
- FPVRRLQVZHMBFE-LLVKDONJSA-N
- SMILES
- CC1(C)OC2=C(C[C@H]1S(=O)(=O)O)C(=O)C(=O)c1ccccc12
- Source
- ZINC000004974720
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 | 1.104 |
| LogS | -2.968 | LogD | 1.146 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.094 | Pgp substrate | 0.004 |
| HIA | 0.928 | F20 % | 0.083 |
| F30 % | 0.191 | Caco-2 | -4.812 |
| MDCK | -4.686 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.675 | PPB | 50.328 |
| VD | 0.501 | Fu | 0.592 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.445 | CYP1A2 substrate | 0.303 |
| CYP2A6 substrate | 0.312 | CYP2B6 substrate | 0.505 |
| CYP2C19 inhibitor | 0.233 | CYP2C19 substrate | 0.513 |
| CYP2C8 substrate | 0.569 | CYP2C9 inhibitor | 0.121 |
| CYP2C9 substrate | 0.615 | CYP2D6 inhibitor | 0.913 |
| CYP2D6 substrate | 0.078 | CYP2E1 substrate | 0.371 |
| CYP3A4 inhibitor | 0.052 | CYP3A4 substrate | 0.043 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.351 | CL | 0.697 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.675 |
| Mutagenicity | 0.039 | Rat Oral Acute Toxicity | 0.233 |
| FDAMDD | 0.464 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.402 | Eye Corrosion | 0.065 |
| Eye Irritation | 0.89 | Respiratory Toxicity | 0.685 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.743 | IGC50 | 4.086 |
| LC50FM | 4.545 | LC50DM | 4.855 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.558 | NR-AR-LBD | 0.352 |
| NR-AhR | 0.012 | NR-Aromatase | 0.042 |
| NR-ER | 0.298 | NR-ER-LBD | 0.424 |
| NR-PPAR-gamma | 0.482 | SR-ARE | 0.524 |
| SR-ATAD5 | 0.403 | SR-HSE | 0.057 |
| SR-MMP | 0.186 | SR-p53 | 0.414 |
Similar covalent drugs
No similar covalent drugs found for this compound.