Compound information
- Natural Products
- ZC1168595
- Molecular Formula
- C17H12O4S
- Molecular Weight
- 312.045629864 g/mol
- Structure
-
- IUPAC Name
- 2-(p-tolylsulfonyl)naphthalene-1,4-dione
- InChI
- InChI=1S/C17H12O4S/c1-11-6-8-12(9-7-11)22(20,21)16-10-15(18)13-4-2-3-5-14(13)17(16)19/h2-10H,1H3
- InChI Key
- UCFUGRHGHVYUOA-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)C2=CC(=O)c3ccccc3C2=O)cc1
- Source
- ZINC000001714192
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 68.28 Å2 | LogP | 2.767 |
| LogS | -5.424 | LogD | 2.569 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.853 | Pgp substrate | 0.044 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.902 | Caco-2 | -4.783 |
| MDCK | -4.555 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.61 | PPB | 87.657 |
| VD | 0.424 | Fu | 1.656 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.528 |
| CYP2A6 substrate | 0.354 | CYP2B6 substrate | 0.617 |
| CYP2C19 inhibitor | 0.797 | CYP2C19 substrate | 0.843 |
| CYP2C8 substrate | 0.76 | CYP2C9 inhibitor | 0.993 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.302 |
| CYP2D6 substrate | 0.28 | CYP2E1 substrate | 0.241 |
| CYP3A4 inhibitor | 0.511 | CYP3A4 substrate | 0.655 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.249 | CL | 0.196 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.103 | Hepatotoxicity | 0.575 |
| Mutagenicity | 0.062 | Rat Oral Acute Toxicity | 0.154 |
| FDAMDD | 0.046 | Skin Sensitization | 0.018 |
| Carcinogenicity | 0.237 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.954 | Respiratory Toxicity | 0.06 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.294 | IGC50 | 5.112 |
| LC50FM | 5.71 | LC50DM | 4.619 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.124 | NR-AR-LBD | 0.362 |
| NR-AhR | 0.48 | NR-Aromatase | 0.451 |
| NR-ER | 0.279 | NR-ER-LBD | 0.447 |
| NR-PPAR-gamma | 0.854 | SR-ARE | 0.747 |
| SR-ATAD5 | 0.324 | SR-HSE | 0.046 |
| SR-MMP | 0.968 | SR-p53 | 0.633 |
Similar covalent drugs
No similar covalent drugs found for this compound.