Compound information
- Natural Products
- ZC258758
- Molecular Formula
- C12H12N2O
- Molecular Weight
- 200.094963004 g/mol
- Structure
-
- IUPAC Name
- 3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-propanenitrile
- InChI
- InChI=1S/C12H12N2O/c13-7-5-12(15)14-8-6-10-3-1-2-4-11(10)9-14/h1-4H,5-6,8-9H2
- InChI Key
- WLRMVYFXUPKXBY-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)N1CCc2ccccc2C1
- Source
- ZINC000005328108
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 44.1 Å2 | LogP | 0.876 |
| LogS | -2.089 | LogD | 0.958 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.99 |
| HIA | 0.89 | F20 % | 0.028 |
| F30 % | 0.013 | Caco-2 | -4.516 |
| MDCK | -4.934 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 47.759 |
| VD | 0.648 | Fu | 0.441 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.972 | CYP1A2 substrate | 0.634 |
| CYP2A6 substrate | 0.691 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.751 | CYP2C19 substrate | 0.707 |
| CYP2C8 substrate | 0.707 | CYP2C9 inhibitor | 0.083 |
| CYP2C9 substrate | 0.037 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.495 | CYP2E1 substrate | 0.182 |
| CYP3A4 inhibitor | 0.147 | CYP3A4 substrate | 0.894 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.655 | CL | 9.401 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.883 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.039 |
| FDAMDD | 0.336 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.161 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.93 | Respiratory Toxicity | 0.896 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.069 | IGC50 | 2.661 |
| LC50FM | 2.822 | LC50DM | 4.675 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.13 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.272 | NR-Aromatase | 0.023 |
| NR-ER | 0.217 | NR-ER-LBD | 0.349 |
| NR-PPAR-gamma | 0.131 | SR-ARE | 0.033 |
| SR-ATAD5 | 0.325 | SR-HSE | 0.077 |
| SR-MMP | 0.008 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.