Compound information
- Natural Products
- ZC1750042
- Molecular Formula
- C17H12O4S
- Molecular Weight
- 312.045629864 g/mol
- Structure
-
- IUPAC Name
- (1-formyl-2-naphthyl) benzenesulfonate
- InChI
- InChI=1S/C17H12O4S/c18-12-16-15-9-5-4-6-13(15)10-11-17(16)21-22(19,20)14-7-2-1-3-8-14/h1-12H
- InChI Key
- GBTJPHLQUIPBII-UHFFFAOYSA-N
- SMILES
- O=Cc1c(OS(=O)(=O)c2ccccc2)ccc2ccccc12
- Source
- ZINC000004723726
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| 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 | 3.471 |
| LogS | -4.663 | LogD | 2.675 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.142 |
| HIA | 0.959 | F20 % | 0.992 |
| F30 % | 0.936 | Caco-2 | -4.687 |
| MDCK | -4.707 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.26 | PPB | 78.138 |
| VD | 0.707 | Fu | 1.801 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.71 |
| CYP2A6 substrate | 0.561 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.959 | CYP2C19 substrate | 0.812 |
| CYP2C8 substrate | 0.771 | CYP2C9 inhibitor | 0.982 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.523 | CYP2E1 substrate | 0.876 |
| CYP3A4 inhibitor | 0.092 | CYP3A4 substrate | 0.977 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.379 | CL | 0.664 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.119 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.133 | Skin Sensitization | 0.891 |
| Carcinogenicity | 0.367 | Eye Corrosion | 0.21 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.694 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.408 | IGC50 | 4.139 |
| LC50FM | 5.086 | LC50DM | 5.131 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.433 |
| NR-AhR | 0.569 | NR-Aromatase | 0.229 |
| NR-ER | 0.507 | NR-ER-LBD | 0.455 |
| NR-PPAR-gamma | 0.833 | SR-ARE | 0.392 |
| SR-ATAD5 | 0.305 | SR-HSE | 0.042 |
| SR-MMP | 0.886 | SR-p53 | 0.539 |
Similar covalent drugs
No similar covalent drugs found for this compound.