Compound information
- Natural Products
- ZC266472
- Molecular Formula
- C10H12O3S
- Molecular Weight
- 212.050715244 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-(p-tolylsulfonylmethyl)oxirane
- InChI
- InChI=1S/C10H12O3S/c1-8-2-4-10(5-3-8)14(11,12)7-9-6-13-9/h2-5,9H,6-7H2,1H3/t9-/m0/s1
- InChI Key
- MGIOQFMNHZDMOD-VIFPVBQESA-N
- SMILES
- Cc1ccc(S(=O)(=O)C[C@@H]2CO2)cc1
- Source
- ZINC000034246675
Warheads
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.67 Å2 | LogP | 0.951 |
| LogS | -1.857 | LogD | 1.191 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.929 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -4.482 |
| MDCK | -4.573 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.957 | PPB | 68.43 |
| VD | 0.842 | Fu | 0.311 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.058 | CYP1A2 substrate | 0.484 |
| CYP2A6 substrate | 0.57 | CYP2B6 substrate | 0.593 |
| CYP2C19 inhibitor | 0.391 | CYP2C19 substrate | 0.877 |
| CYP2C8 substrate | 0.816 | CYP2C9 inhibitor | 0.054 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.939 | CYP2E1 substrate | 0.875 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.173 | CL | 1.788 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.626 | Hepatotoxicity | 0.744 |
| Mutagenicity | 0.998 | Rat Oral Acute Toxicity | 0.056 |
| FDAMDD | 0.044 | Skin Sensitization | 0.126 |
| Carcinogenicity | 0.96 | Eye Corrosion | 0.912 |
| Eye Irritation | 0.945 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.447 | IGC50 | 2.817 |
| LC50FM | 2.989 | LC50DM | 3.588 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.077 | NR-AR-LBD | 0.4 |
| NR-AhR | 0.011 | NR-Aromatase | 0.052 |
| NR-ER | 0.197 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.355 | SR-ARE | 0.097 |
| SR-ATAD5 | 0.332 | SR-HSE | 0.055 |
| SR-MMP | 0.021 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.