Compound information
- Natural Products
- ZC270677
- Molecular Formula
- C10H12O3S
- Molecular Weight
- 212.050715244 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- MGIOQFMNHZDMOD-SECBINFHSA-N
- SMILES
- Cc1ccc(S(=O)(=O)C[C@H]2CO2)cc1
- Source
- ZINC000034246677
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 | 0.952 |
| LogS | -2.388 | LogD | 1.189 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.874 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.966 | Caco-2 | -4.48 |
| MDCK | -4.558 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.967 | PPB | 64.893 |
| VD | 0.863 | Fu | 0.387 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.844 | CYP1A2 substrate | 0.517 |
| CYP2A6 substrate | 0.577 | CYP2B6 substrate | 0.581 |
| CYP2C19 inhibitor | 0.492 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.77 | CYP2C9 inhibitor | 0.022 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.893 | CYP2E1 substrate | 0.718 |
| CYP3A4 inhibitor | 0.491 | CYP3A4 substrate | 0.535 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.134 | CL | 1.436 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.261 | Hepatotoxicity | 0.56 |
| Mutagenicity | 0.994 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.032 | Skin Sensitization | 0.021 |
| Carcinogenicity | 0.872 | Eye Corrosion | 0.834 |
| Eye Irritation | 0.891 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.292 | IGC50 | 2.624 |
| LC50FM | 2.994 | LC50DM | 3.548 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.098 | NR-AR-LBD | 0.32 |
| NR-AhR | 0.014 | NR-Aromatase | 0.058 |
| NR-ER | 0.183 | NR-ER-LBD | 0.276 |
| NR-PPAR-gamma | 0.202 | SR-ARE | 0.303 |
| SR-ATAD5 | 0.242 | SR-HSE | 0.057 |
| SR-MMP | 0.032 | SR-p53 | 0.013 |
Similar covalent drugs
No similar covalent drugs found for this compound.