Compound information
- Natural Products
- ZC315543
- Molecular Formula
- C13H14N2O2S
- Molecular Weight
- 262.077598688 g/mol
- Structure
-
- IUPAC Name
- 1-[[(2S)-oxiran-2-yl]methyl]-3-[[(2S)-thiiran-2-yl]methyl]benzimidazol-2-one
- InChI
- InChI=1S/C13H14N2O2S/c16-13-14(5-9-7-17-9)11-3-1-2-4-12(11)15(13)6-10-8-18-10/h1-4,9-10H,5-8H2/t9-,10-/m0/s1
- InChI Key
- PVNJZTPYXVENIB-UWVGGRQHSA-N
- SMILES
- O=c1n(C[C@H]2CO2)c2ccccc2n1C[C@H]1CS1
- Source
- ZINC000004792591
Warheads
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 39.46 Å2 | LogP | 2.346 |
| LogS | -3.614 | LogD | 2.107 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.171 | Pgp substrate | 0.006 |
| HIA | 0.962 | F20 % | 0.745 |
| F30 % | 0.899 | Caco-2 | -4.367 |
| MDCK | -4.718 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 64.181 |
| VD | 1.375 | Fu | 0.671 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.666 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.549 |
| CYP2C19 inhibitor | 0.393 | CYP2C19 substrate | 0.777 |
| CYP2C8 substrate | 0.604 | CYP2C9 inhibitor | 0.066 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.094 |
| CYP2D6 substrate | 0.942 | CYP2E1 substrate | 0.706 |
| CYP3A4 inhibitor | 0.544 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.714 | CL | 9.034 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.318 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.997 | Rat Oral Acute Toxicity | 0.671 |
| FDAMDD | 0.571 | Skin Sensitization | 0.873 |
| Carcinogenicity | 0.985 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.209 | Respiratory Toxicity | 0.367 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.287 | IGC50 | 3.589 |
| LC50FM | 1.491 | LC50DM | -0.482 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.186 | NR-AR-LBD | 0.798 |
| NR-AhR | 0.666 | NR-Aromatase | 0.209 |
| NR-ER | 0.253 | NR-ER-LBD | 0.458 |
| NR-PPAR-gamma | 0.197 | SR-ARE | 0.103 |
| SR-ATAD5 | 0.761 | SR-HSE | 0.687 |
| SR-MMP | 0.017 | SR-p53 | 0.735 |
Similar covalent drugs
No similar covalent drugs found for this compound.