Compound information
- Natural Products
- ZC315674
- Molecular Formula
- C13H14N2O2S
- Molecular Weight
- 262.077598688 g/mol
- Structure
-
- IUPAC Name
- 1-[[(2R)-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+/m1/s1
- InChI Key
- PVNJZTPYXVENIB-ZJUUUORDSA-N
- SMILES
- O=c1n(C[C@H]2CS2)c2ccccc2n1C[C@@H]1CO1
- Source
- ZINC000004792584
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 | 2.333 |
| LogS | -3.918 | LogD | 2.036 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.199 | Pgp substrate | 0.008 |
| HIA | 0.96 | F20 % | 0.744 |
| F30 % | 0.943 | Caco-2 | -4.365 |
| MDCK | -4.755 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 70.095 |
| VD | 1.47 | Fu | 0.698 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.682 |
| CYP2A6 substrate | 0.689 | CYP2B6 substrate | 0.471 |
| CYP2C19 inhibitor | 0.313 | CYP2C19 substrate | 0.599 |
| CYP2C8 substrate | 0.576 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.204 |
| CYP2D6 substrate | 0.904 | CYP2E1 substrate | 0.671 |
| CYP3A4 inhibitor | 0.909 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.65 | CL | 7.547 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.43 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.993 | Rat Oral Acute Toxicity | 0.652 |
| FDAMDD | 0.583 | Skin Sensitization | 0.848 |
| Carcinogenicity | 0.962 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.171 | Respiratory Toxicity | 0.41 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.131 | IGC50 | 3.71 |
| LC50FM | 0.892 | LC50DM | 0.21 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.214 | NR-AR-LBD | 0.543 |
| NR-AhR | 0.631 | NR-Aromatase | 0.111 |
| NR-ER | 0.173 | NR-ER-LBD | 0.393 |
| NR-PPAR-gamma | 0.154 | SR-ARE | 0.151 |
| SR-ATAD5 | 0.676 | SR-HSE | 0.715 |
| SR-MMP | 0.012 | SR-p53 | 0.737 |
Similar covalent drugs
No similar covalent drugs found for this compound.