Compound information
- Natural Products
- ZC268114
- Molecular Formula
- C10H12O3S
- Molecular Weight
- 212.050715244 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- URJHRUNEWOBDPW-JTQLQIEISA-N
- SMILES
- O=S(=O)(Cc1ccccc1)C[C@@H]1CO1
- Source
- ZINC000000036603
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 | 0.251 |
| LogS | -1.721 | LogD | 0.848 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.053 | Pgp substrate | 0.007 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.894 | Caco-2 | -4.729 |
| MDCK | -4.723 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.976 | PPB | 47.81 |
| VD | 1.076 | Fu | 0.093 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.447 |
| CYP2A6 substrate | 0.596 | CYP2B6 substrate | 0.748 |
| CYP2C19 inhibitor | 0.204 | CYP2C19 substrate | 0.847 |
| CYP2C8 substrate | 0.658 | CYP2C9 inhibitor | 0.009 |
| CYP2C9 substrate | 0.224 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.798 | CYP2E1 substrate | 0.225 |
| CYP3A4 inhibitor | 0.04 | CYP3A4 substrate | 0.713 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.745 | CL | 7.407 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.815 |
| Mutagenicity | 0.993 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.129 | Skin Sensitization | 0.043 |
| Carcinogenicity | 0.124 | Eye Corrosion | 0.178 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.076 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.336 | IGC50 | 2.567 |
| LC50FM | 2.554 | LC50DM | 4.416 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.104 | NR-AR-LBD | 0.584 |
| NR-AhR | 0.008 | NR-Aromatase | 0.048 |
| NR-ER | 0.271 | NR-ER-LBD | 0.301 |
| NR-PPAR-gamma | 0.276 | SR-ARE | 0.071 |
| SR-ATAD5 | 0.629 | SR-HSE | 0.317 |
| SR-MMP | 0.022 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.