Compound information
- Natural Products
- ZC756341
- Molecular Formula
- C14H17NO
- Molecular Weight
- 215.131014164 g/mol
- Structure
-
- IUPAC Name
- 2-cyclopropyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
- InChI
- InChI=1S/C14H17NO/c16-14(9-11-5-6-11)15-8-7-12-3-1-2-4-13(12)10-15/h1-4,11H,5-10H2
- InChI Key
- IAHFPURCPYTIEG-UHFFFAOYSA-N
- SMILES
- O=C(CC1CC1)N1CCc2ccccc2C1
- Source
- ZINC000082268450
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 20.31 Å2 | LogP | 2.559 |
| LogS | -2.442 | LogD | 2.093 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.048 |
| HIA | 0.97 | F20 % | 0.878 |
| F30 % | 0.217 | Caco-2 | -4.425 |
| MDCK | -4.645 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.975 | PPB | 79.136 |
| VD | 3.083 | Fu | 1.08 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.347 | CYP1A2 substrate | 0.572 |
| CYP2A6 substrate | 0.647 | CYP2B6 substrate | 0.67 |
| CYP2C19 inhibitor | 0.962 | CYP2C19 substrate | 0.701 |
| CYP2C8 substrate | 0.597 | CYP2C9 inhibitor | 0.342 |
| CYP2C9 substrate | 0.125 | CYP2D6 inhibitor | 0.471 |
| CYP2D6 substrate | 0.877 | CYP2E1 substrate | 0.191 |
| CYP3A4 inhibitor | 0.249 | CYP3A4 substrate | 0.823 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.439 | CL | 9.904 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.711 | Hepatotoxicity | 0.575 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.043 |
| FDAMDD | 0.508 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.14 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.076 | Respiratory Toxicity | 0.046 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.795 | IGC50 | 3.501 |
| LC50FM | 2.521 | LC50DM | 4.087 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.176 | NR-AR-LBD | 0.188 |
| NR-AhR | 0.126 | NR-Aromatase | 0.031 |
| NR-ER | 0.307 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.179 | SR-ARE | 0.061 |
| SR-ATAD5 | 0.31 | SR-HSE | 0.174 |
| SR-MMP | 0.011 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.