Compound information
- Natural Products
- ZC252980
- Molecular Formula
- C7H5FO3S
- Molecular Weight
- 187.99434324 g/mol
- Structure
-
- IUPAC Name
- 3-formylbenzenesulfonyl fluoride
- InChI
- InChI=1S/C7H5FO3S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-5H
- InChI Key
- NQABFRYSIGLHOK-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(S(=O)(=O)F)c1
- Source
- ZINC000078820933
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 51.21 Å2 | LogP | 1.523 |
| LogS | -2.474 | LogD | 0.819 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.066 | Pgp substrate | 0.009 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.976 | Caco-2 | -4.946 |
| MDCK | -4.761 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.213 | PPB | 60.164 |
| VD | 0.612 | Fu | 0.308 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.019 | CYP1A2 substrate | 0.532 |
| CYP2A6 substrate | 0.598 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.055 | CYP2C19 substrate | 0.786 |
| CYP2C8 substrate | 0.647 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.132 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.74 | CYP2E1 substrate | 0.938 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.097 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.627 | CL | 2.314 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.056 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.361 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.366 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.16 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.992 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.584 | IGC50 | 3.465 |
| LC50FM | 4.034 | LC50DM | 4.682 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.103 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.008 | NR-Aromatase | 0.044 |
| NR-ER | 0.216 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.295 | SR-ARE | 0.159 |
| SR-ATAD5 | 0.253 | SR-HSE | 0.034 |
| SR-MMP | 0.022 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.