Compound information
- Natural Products
- ZC256489
- Molecular Formula
- C11H12ClNO
- Molecular Weight
- 209.060741684 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
- InChI
- InChI=1S/C11H12ClNO/c12-7-11(14)13-6-5-9-3-1-2-4-10(9)8-13/h1-4H,5-8H2
- InChI Key
- XJOLYGFCZOFURL-UHFFFAOYSA-N
- SMILES
- O=C(CCl)N1CCc2ccccc2C1
- Source
- ZINC000004342796
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 20.31 Å2 | LogP | 1.586 |
| LogS | -2.035 | LogD | 1.35 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.062 |
| HIA | 0.964 | F20 % | 0.86 |
| F30 % | 0.523 | Caco-2 | -4.48 |
| MDCK | -4.61 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.956 | PPB | 70.475 |
| VD | 2.465 | Fu | 0.543 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.884 | CYP1A2 substrate | 0.635 |
| CYP2A6 substrate | 0.747 | CYP2B6 substrate | 0.642 |
| CYP2C19 inhibitor | 0.972 | CYP2C19 substrate | 0.697 |
| CYP2C8 substrate | 0.694 | CYP2C9 inhibitor | 0.19 |
| CYP2C9 substrate | 0.095 | CYP2D6 inhibitor | 0.117 |
| CYP2D6 substrate | 0.443 | CYP2E1 substrate | 0.264 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.972 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.66 | CL | 10.393 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.077 | Hepatotoxicity | 0.924 |
| Mutagenicity | 0.179 | Rat Oral Acute Toxicity | 0.077 |
| FDAMDD | 0.224 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.147 | Eye Corrosion | 0.344 |
| Eye Irritation | 0.644 | Respiratory Toxicity | 0.928 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.438 | IGC50 | 3.839 |
| LC50FM | 3.436 | LC50DM | 5.154 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.195 | NR-AR-LBD | 0.713 |
| NR-AhR | 0.552 | NR-Aromatase | 0.029 |
| NR-ER | 0.401 | NR-ER-LBD | 0.587 |
| NR-PPAR-gamma | 0.565 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.831 | SR-HSE | 0.765 |
| SR-MMP | 0.008 | SR-p53 | 0.795 |
Similar covalent drugs
No similar covalent drugs found for this compound.