Compound information
- Natural Products
- ZC2852117
- Molecular Formula
- C21H14O4S
- Molecular Weight
- 362.061279928 g/mol
- Structure
-
- IUPAC Name
- (1-formyl-2-naphthyl) naphthalene-2-sulfonate
- InChI
- InChI=1S/C21H14O4S/c22-14-20-19-8-4-3-6-16(19)10-12-21(20)25-26(23,24)18-11-9-15-5-1-2-7-17(15)13-18/h1-14H
- InChI Key
- KHBJDLHXMQGGJV-UHFFFAOYSA-N
- SMILES
- O=Cc1c(OS(=O)(=O)c2ccc3ccccc3c2)ccc2ccccc12
- Source
- ZINC000002812944
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 60.44 Å2 | LogP | 4.439 |
| LogS | -6.555 | LogD | 3.641 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.178 | Pgp substrate | 0.222 |
| HIA | 0.957 | F20 % | 0.984 |
| F30 % | 0.921 | Caco-2 | -4.744 |
| MDCK | -4.914 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.259 | PPB | 94.625 |
| VD | 0.838 | Fu | 1.923 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.986 | CYP1A2 substrate | 0.768 |
| CYP2A6 substrate | 0.598 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.946 | CYP2C19 substrate | 0.826 |
| CYP2C8 substrate | 0.802 | CYP2C9 inhibitor | 0.948 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.047 |
| CYP2D6 substrate | 0.774 | CYP2E1 substrate | 0.938 |
| CYP3A4 inhibitor | 0.285 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.305 | CL | 1.548 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.067 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.211 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.119 | Skin Sensitization | 0.925 |
| Carcinogenicity | 0.565 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.148 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.744 | IGC50 | 4.567 |
| LC50FM | 5.473 | LC50DM | 5.44 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.118 | NR-AR-LBD | 0.517 |
| NR-AhR | 0.692 | NR-Aromatase | 0.705 |
| NR-ER | 0.67 | NR-ER-LBD | 0.565 |
| NR-PPAR-gamma | 0.894 | SR-ARE | 0.59 |
| SR-ATAD5 | 0.323 | SR-HSE | 0.039 |
| SR-MMP | 0.858 | SR-p53 | 0.824 |
Similar covalent drugs
No similar covalent drugs found for this compound.