Compound information
- Natural Products
- ZC318154
- Molecular Formula
- C13H16O4S
- Molecular Weight
- 268.076929992 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-[2-(benzenesulfonyl)-3-[(2R)-oxiran-2-yl]propyl]oxirane
- InChI
- InChI=1S/C13H16O4S/c14-18(15,12-4-2-1-3-5-12)13(6-10-8-16-10)7-11-9-17-11/h1-5,10-11,13H,6-9H2/t10-,11+,13+
- InChI Key
- OCSBONJTIGCWMO-PJXYFTJBSA-N
- SMILES
- O=S(=O)(c1ccccc1)[C@H](C[C@H]1CO1)C[C@@H]1CO1
- Source
- ZINC000257357445
Warheads
- Epoxide
-
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 59.2 Å2 | LogP | 1.597 |
| LogS | -2.508 | LogD | 1.28 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.01 |
| HIA | 0.968 | F20 % | 0.995 |
| F30 % | 0.973 | Caco-2 | -4.382 |
| MDCK | -4.738 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.85 | PPB | 64.19 |
| VD | 1.001 | Fu | 0.574 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.724 | CYP1A2 substrate | 0.399 |
| CYP2A6 substrate | 0.63 | CYP2B6 substrate | 0.597 |
| CYP2C19 inhibitor | 0.223 | CYP2C19 substrate | 0.79 |
| CYP2C8 substrate | 0.63 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.807 | CYP2E1 substrate | 0.938 |
| CYP3A4 inhibitor | 0.07 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.161 | CL | 1.141 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.903 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.062 |
| FDAMDD | 0.493 | Skin Sensitization | 0.385 |
| Carcinogenicity | 0.826 | Eye Corrosion | 0.983 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.136 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.433 | IGC50 | 3.035 |
| LC50FM | 3.356 | LC50DM | 2.888 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.102 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.005 | NR-Aromatase | 0.565 |
| NR-ER | 0.245 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.151 | SR-ARE | 0.098 |
| SR-ATAD5 | 0.23 | SR-HSE | 0.067 |
| SR-MMP | 0.042 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.