Compound information
- Natural Products
- ZC287868
- Molecular Formula
- C13H15NO
- Molecular Weight
- 201.1153641 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
- InChI
- InChI=1S/C13H15NO/c15-13(11-5-6-11)14-8-7-10-3-1-2-4-12(10)9-14/h1-4,11H,5-9H2
- InChI Key
- NMYZSDSYIKXJFS-UHFFFAOYSA-N
- SMILES
- O=C(C1CC1)N1CCc2ccccc2C1
- Source
- ZINC000001481044
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 3 |
| 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 | 2.188 |
| LogS | -2.427 | LogD | 1.954 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.081 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.692 | Caco-2 | -4.363 |
| MDCK | -4.609 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.688 | PPB | 73.294 |
| VD | 3.829 | Fu | 0.906 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.674 | CYP1A2 substrate | 0.465 |
| CYP2A6 substrate | 0.611 | CYP2B6 substrate | 0.639 |
| CYP2C19 inhibitor | 0.858 | CYP2C19 substrate | 0.667 |
| CYP2C8 substrate | 0.599 | CYP2C9 inhibitor | 0.144 |
| CYP2C9 substrate | 0.447 | CYP2D6 inhibitor | 0.069 |
| CYP2D6 substrate | 0.763 | CYP2E1 substrate | 0.248 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.727 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.328 | CL | 7.666 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.599 | Hepatotoxicity | 0.577 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.088 |
| FDAMDD | 0.597 | Skin Sensitization | 0.831 |
| Carcinogenicity | 0.206 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.084 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.064 | IGC50 | 3.356 |
| LC50FM | 1.66 | LC50DM | 3.638 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.265 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.389 | NR-Aromatase | 0.031 |
| NR-ER | 0.334 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.187 | SR-ARE | 0.071 |
| SR-ATAD5 | 0.32 | SR-HSE | 0.226 |
| SR-MMP | 0.01 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.