Compound information
- Natural Products
- ZC317369
- Molecular Formula
- C13H16O4S
- Molecular Weight
- 268.076929992 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- OCSBONJTIGCWMO-GHMZBOCLSA-N
- SMILES
- O=S(=O)(c1ccccc1)C(C[C@@H]1CO1)C[C@@H]1CO1
- Source
- ZINC000043214817
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 | 0.854 |
| LogS | -2.236 | LogD | 1.405 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.006 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.977 | Caco-2 | -4.369 |
| MDCK | -4.776 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.901 | PPB | 65.672 |
| VD | 1.012 | Fu | 0.719 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.355 | CYP1A2 substrate | 0.41 |
| CYP2A6 substrate | 0.589 | CYP2B6 substrate | 0.608 |
| CYP2C19 inhibitor | 0.427 | CYP2C19 substrate | 0.615 |
| CYP2C8 substrate | 0.569 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 0.973 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.442 | CYP2E1 substrate | 0.541 |
| CYP3A4 inhibitor | 0.303 | CYP3A4 substrate | 0.885 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.083 | CL | 0.848 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.741 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.105 |
| FDAMDD | 0.33 | Skin Sensitization | 0.044 |
| Carcinogenicity | 0.276 | Eye Corrosion | 0.881 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.233 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.382 | IGC50 | 2.824 |
| LC50FM | 3.097 | LC50DM | 4.559 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.113 | NR-AR-LBD | 0.292 |
| NR-AhR | 0.004 | NR-Aromatase | 0.458 |
| NR-ER | 0.192 | NR-ER-LBD | 0.346 |
| NR-PPAR-gamma | 0.137 | SR-ARE | 0.804 |
| SR-ATAD5 | 0.29 | SR-HSE | 0.161 |
| SR-MMP | 0.062 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.