Compound information
- Natural Products
- ZC319648
- Molecular Formula
- C11H12BrNO
- Molecular Weight
- 253.010226104 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
- InChI
- InChI=1S/C11H12BrNO/c12-7-11(14)13-6-5-9-3-1-2-4-10(9)8-13/h1-4H,5-8H2
- InChI Key
- IXTRPIUOVNEKRQ-UHFFFAOYSA-N
- SMILES
- O=C(CBr)N1CCc2ccccc2C1
- Source
- ZINC000041705083
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 | 1.859 |
| LogS | -2.309 | LogD | 1.469 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.064 |
| HIA | 0.96 | F20 % | 0.603 |
| F30 % | 0.291 | Caco-2 | -4.427 |
| MDCK | -4.606 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.965 | PPB | 68.335 |
| VD | 2.026 | Fu | 0.412 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.774 | CYP1A2 substrate | 0.629 |
| CYP2A6 substrate | 0.736 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.971 | CYP2C19 substrate | 0.698 |
| CYP2C8 substrate | 0.702 | CYP2C9 inhibitor | 0.276 |
| CYP2C9 substrate | 0.111 | CYP2D6 inhibitor | 0.078 |
| CYP2D6 substrate | 0.449 | CYP2E1 substrate | 0.254 |
| CYP3A4 inhibitor | 0.059 | CYP3A4 substrate | 0.926 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.7 | CL | 10.212 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.168 | Hepatotoxicity | 0.942 |
| Mutagenicity | 0.086 | Rat Oral Acute Toxicity | 0.164 |
| FDAMDD | 0.302 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.822 | Eye Corrosion | 0.953 |
| Eye Irritation | 0.912 | Respiratory Toxicity | 0.934 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.893 | IGC50 | 5.657 |
| LC50FM | 4.168 | LC50DM | 5.87 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.195 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.565 | NR-Aromatase | 0.027 |
| NR-ER | 0.36 | NR-ER-LBD | 0.37 |
| NR-PPAR-gamma | 0.153 | SR-ARE | 0.725 |
| SR-ATAD5 | 0.568 | SR-HSE | 0.201 |
| SR-MMP | 0.009 | SR-p53 | 0.06 |
Similar covalent drugs
No similar covalent drugs found for this compound.