Compound information
- Natural Products
- ZC76738
- Molecular Formula
- C9H10O4S
- Molecular Weight
- 214.0299798 g/mol
- Structure
-
- IUPAC Name
- [(2R)-oxiran-2-yl]methyl benzenesulfonate
- InChI
- InChI=1S/C9H10O4S/c10-14(11,13-7-8-6-12-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2/t8-/m1/s1
- InChI Key
- PGIGXJYEXSOUNZ-MRVPVSSYSA-N
- SMILES
- O=S(=O)(OC[C@H]1CO1)c1ccccc1
- Source
- ZINC000001728507
Warheads
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 55.9 Å2 | LogP | 0.869 |
| LogS | -2.31 | LogD | 0.985 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.016 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.956 | Caco-2 | -4.665 |
| MDCK | -4.656 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.348 | PPB | 60.778 |
| VD | 0.961 | Fu | 0.585 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.84 | CYP1A2 substrate | 0.489 |
| CYP2A6 substrate | 0.614 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.643 | CYP2C19 substrate | 0.713 |
| CYP2C8 substrate | 0.605 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.924 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.367 | CYP2E1 substrate | 0.848 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.426 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.2 | CL | 0.926 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.988 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.22 |
| FDAMDD | 0.195 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.959 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.626 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.403 | IGC50 | 3.191 |
| LC50FM | 3.396 | LC50DM | 4.77 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.105 | NR-AR-LBD | 0.348 |
| NR-AhR | 0.011 | NR-Aromatase | 0.139 |
| NR-ER | 0.248 | NR-ER-LBD | 0.306 |
| NR-PPAR-gamma | 0.173 | SR-ARE | 0.327 |
| SR-ATAD5 | 0.308 | SR-HSE | 0.059 |
| SR-MMP | 0.031 | SR-p53 | 0.016 |
Similar covalent drugs
No similar covalent drugs found for this compound.