Compound information
- Natural Products
- ZC1316379
- Molecular Formula
- C8H6Cl2O
- Molecular Weight
- 187.979570172 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-(3,4-dichlorophenyl)oxirane
- InChI
- InChI=1S/C8H6Cl2O/c9-6-2-1-5(3-7(6)10)8-4-11-8/h1-3,8H,4H2/t8-/m1/s1
- InChI Key
- HIOFHWTUAOODBJ-MRVPVSSYSA-N
- SMILES
- Clc1ccc([C@H]2CO2)cc1Cl
- Source
- ZINC000012649719
Warheads
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 12.53 Å2 | LogP | 3.375 |
| LogS | -3.398 | LogD | 3.072 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.958 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.93 | Caco-2 | -4.716 |
| MDCK | -4.581 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.668 | PPB | 92.296 |
| VD | 5.182 | Fu | 1.044 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.856 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.85 | CYP2C19 substrate | 0.794 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.527 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.924 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.073 | CL | 12.875 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.034 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.923 | Rat Oral Acute Toxicity | 0.318 |
| FDAMDD | 0.387 | Skin Sensitization | 0.943 |
| Carcinogenicity | 0.929 | Eye Corrosion | 0.97 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.724 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.683 | IGC50 | 4.165 |
| LC50FM | 4.699 | LC50DM | 4.805 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.24 | NR-AR-LBD | 0.656 |
| NR-AhR | 0.095 | NR-Aromatase | 0.604 |
| NR-ER | 0.408 | NR-ER-LBD | 0.556 |
| NR-PPAR-gamma | 0.449 | SR-ARE | 0.036 |
| SR-ATAD5 | 0.696 | SR-HSE | 0.352 |
| SR-MMP | 0.204 | SR-p53 | 0.682 |
Similar covalent drugs
No similar covalent drugs found for this compound.