Compound information
- Natural Products
- ZC1316290
- Molecular Formula
- C8H6Cl2O
- Molecular Weight
- 187.979570172 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m0/s1
- InChI Key
- HIOFHWTUAOODBJ-QMMMGPOBSA-N
- SMILES
- Clc1ccc([C@@H]2CO2)cc1Cl
- Source
- ZINC000012649714
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 | 3.316 |
| LogS | -3.422 | LogD | 3.059 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.783 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.986 |
| F30 % | 0.943 | Caco-2 | -4.714 |
| MDCK | -4.55 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 83.623 |
| VD | 4.312 | Fu | 1.063 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.835 | CYP2B6 substrate | 0.681 |
| CYP2C19 inhibitor | 0.92 | CYP2C19 substrate | 0.636 |
| CYP2C8 substrate | 0.725 | CYP2C9 inhibitor | 0.307 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.201 |
| CYP2D6 substrate | 0.765 | CYP2E1 substrate | 0.973 |
| CYP3A4 inhibitor | 0.107 | CYP3A4 substrate | 0.576 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.071 | CL | 8.72 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.407 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.964 | Rat Oral Acute Toxicity | 0.269 |
| FDAMDD | 0.266 | Skin Sensitization | 0.892 |
| Carcinogenicity | 0.798 | Eye Corrosion | 0.983 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.528 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.82 | IGC50 | 4.571 |
| LC50FM | 4.637 | LC50DM | 4.79 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.196 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.114 | NR-Aromatase | 0.327 |
| NR-ER | 0.225 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.26 | SR-ARE | 0.101 |
| SR-ATAD5 | 0.606 | SR-HSE | 0.452 |
| SR-MMP | 0.04 | SR-p53 | 0.621 |
Similar covalent drugs
No similar covalent drugs found for this compound.