Compound information
- Natural Products
- ZC749364
- Molecular Formula
- C13H15NO
- Molecular Weight
- 201.1153641 g/mol
- Structure
-
- IUPAC Name
- (Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-en-1-one
- InChI
- InChI=1S/C13H15NO/c1-2-5-13(15)14-9-8-11-6-3-4-7-12(11)10-14/h2-7H,8-10H2,1H3/b5-2-
- InChI Key
- PMLBNJNJOBVUNL-DJWKRKHSSA-N
- SMILES
- C/C=C\C(=O)N1CCc2ccccc2C1
- Source
- ZINC000017376411
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 20.31 Å2 | LogP | 2.075 |
| LogS | -2.289 | LogD | 2.266 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.833 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.912 | Caco-2 | -4.418 |
| MDCK | -4.624 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.955 | PPB | 92.933 |
| VD | 1.925 | Fu | 0.206 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.874 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.626 | CYP2B6 substrate | 0.532 |
| CYP2C19 inhibitor | 0.702 | CYP2C19 substrate | 0.658 |
| CYP2C8 substrate | 0.667 | CYP2C9 inhibitor | 0.116 |
| CYP2C9 substrate | 0.114 | CYP2D6 inhibitor | 0.05 |
| CYP2D6 substrate | 0.524 | CYP2E1 substrate | 0.604 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.832 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.713 | CL | 11.144 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.039 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.243 | Skin Sensitization | 0.169 |
| Carcinogenicity | 0.497 | Eye Corrosion | 0.027 |
| Eye Irritation | 0.907 | Respiratory Toxicity | 0.154 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.448 | IGC50 | 2.898 |
| LC50FM | 3.614 | LC50DM | 3.413 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.121 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.019 | NR-Aromatase | 0.017 |
| NR-ER | 0.168 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.122 | SR-ARE | 0.39 |
| SR-ATAD5 | 0.293 | SR-HSE | 0.162 |
| SR-MMP | 0.008 | SR-p53 | 0.238 |
Similar covalent drugs
No similar covalent drugs found for this compound.