Compound information
- Natural Products
- ZC748071
- Molecular Formula
- C11H11Cl2NO
- Molecular Weight
- 243.021769332 g/mol
- Structure
-
- IUPAC Name
- 2,2-dichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
- InChI
- InChI=1S/C11H11Cl2NO/c12-10(13)11(15)14-6-5-8-3-1-2-4-9(8)7-14/h1-4,10H,5-7H2
- InChI Key
- UGUAQTWXVMMYQL-UHFFFAOYSA-N
- SMILES
- O=C(C(Cl)Cl)N1CCc2ccccc2C1
- Source
- ZINC000004900826
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 20.31 Å2 | LogP | 2.345 |
| LogS | -2.798 | LogD | 1.888 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.001 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.944 | Caco-2 | -4.48 |
| MDCK | -4.533 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.958 | PPB | 85.847 |
| VD | 2.157 | Fu | 0.891 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.63 |
| CYP2A6 substrate | 0.708 | CYP2B6 substrate | 0.631 |
| CYP2C19 inhibitor | 0.979 | CYP2C19 substrate | 0.763 |
| CYP2C8 substrate | 0.652 | CYP2C9 inhibitor | 0.376 |
| CYP2C9 substrate | 0.045 | CYP2D6 inhibitor | 0.068 |
| CYP2D6 substrate | 0.25 | CYP2E1 substrate | 0.349 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.539 | CL | 8.987 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.418 | Hepatotoxicity | 0.839 |
| Mutagenicity | 0.937 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.116 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.173 | Eye Corrosion | 0.942 |
| Eye Irritation | 0.226 | Respiratory Toxicity | 0.875 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.684 | IGC50 | 3.58 |
| LC50FM | 3.879 | LC50DM | 4.289 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.373 | NR-AR-LBD | 0.282 |
| NR-AhR | 0.558 | NR-Aromatase | 0.071 |
| NR-ER | 0.306 | NR-ER-LBD | 0.496 |
| NR-PPAR-gamma | 0.185 | SR-ARE | 0.76 |
| SR-ATAD5 | 0.575 | SR-HSE | 0.145 |
| SR-MMP | 0.008 | SR-p53 | 0.438 |
Similar covalent drugs
No similar covalent drugs found for this compound.