Compound information
- Natural Products
- ZC270003
- Molecular Formula
- C10H12O3S
- Molecular Weight
- 212.050715244 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-(benzylsulfonylmethyl)oxirane
- InChI
- InChI=1S/C10H12O3S/c11-14(12,8-10-6-13-10)7-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m1/s1
- InChI Key
- URJHRUNEWOBDPW-SNVBAGLBSA-N
- SMILES
- O=S(=O)(Cc1ccccc1)C[C@H]1CO1
- Source
- ZINC000000036602
Warheads
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.67 Å2 | LogP | 0.205 |
| LogS | -2.171 | LogD | 0.846 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.004 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.939 | Caco-2 | -4.888 |
| MDCK | -4.673 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.979 | PPB | 44.021 |
| VD | 1.014 | Fu | 0.15 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.044 | CYP1A2 substrate | 0.461 |
| CYP2A6 substrate | 0.688 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.227 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.597 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 0.097 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.508 | CYP2E1 substrate | 0.159 |
| CYP3A4 inhibitor | 0.243 | CYP3A4 substrate | 0.136 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.687 | CL | 6.433 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.897 |
| Mutagenicity | 0.993 | Rat Oral Acute Toxicity | 0.032 |
| FDAMDD | 0.097 | Skin Sensitization | 0.026 |
| Carcinogenicity | 0.044 | Eye Corrosion | 0.088 |
| Eye Irritation | 0.953 | Respiratory Toxicity | 0.053 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.086 | IGC50 | 2.493 |
| LC50FM | 2.709 | LC50DM | 4.446 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.118 | NR-AR-LBD | 0.344 |
| NR-AhR | 0.009 | NR-Aromatase | 0.059 |
| NR-ER | 0.231 | NR-ER-LBD | 0.25 |
| NR-PPAR-gamma | 0.192 | SR-ARE | 0.137 |
| SR-ATAD5 | 0.517 | SR-HSE | 0.422 |
| SR-MMP | 0.019 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.