Compound information
- Natural Products
- ZC313796
- Molecular Formula
- C13H16O4S
- Molecular Weight
- 268.076929992 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-[2-(benzenesulfonyl)-3-[(2S)-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-/m0/s1
- InChI Key
- OCSBONJTIGCWMO-QWRGUYRKSA-N
- SMILES
- O=S(=O)(c1ccccc1)C(C[C@H]1CO1)C[C@H]1CO1
- Source
- ZINC000043214819
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 | 0.894 |
| LogS | -1.58 | LogD | 1.468 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.006 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.974 | Caco-2 | -4.366 |
| MDCK | -4.703 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.841 | PPB | 78.283 |
| VD | 0.993 | Fu | 0.548 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.296 | CYP1A2 substrate | 0.332 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.672 |
| CYP2C19 inhibitor | 0.571 | CYP2C19 substrate | 0.848 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.171 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.87 | CYP2E1 substrate | 0.871 |
| CYP3A4 inhibitor | 0.05 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.112 | CL | 1.494 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.051 | Hepatotoxicity | 0.817 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.067 |
| FDAMDD | 0.307 | Skin Sensitization | 0.636 |
| Carcinogenicity | 0.839 | Eye Corrosion | 0.92 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.35 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.516 | IGC50 | 2.761 |
| LC50FM | 3.332 | LC50DM | 3.847 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.107 | NR-AR-LBD | 0.701 |
| NR-AhR | 0.004 | NR-Aromatase | 0.447 |
| NR-ER | 0.222 | NR-ER-LBD | 0.509 |
| NR-PPAR-gamma | 0.188 | SR-ARE | 0.153 |
| SR-ATAD5 | 0.463 | SR-HSE | 0.084 |
| SR-MMP | 0.032 | SR-p53 | 0.016 |
Similar covalent drugs
No similar covalent drugs found for this compound.