Compound information
- Natural Products
- ZC1066495
- Molecular Formula
- C12H14O2
- Molecular Weight
- 190.099379688 g/mol
- Structure
-
- IUPAC Name
- 2-cyclopropyl-1-(4-methoxyphenyl)ethanone
- InChI
- InChI=1S/C12H14O2/c1-14-11-6-4-10(5-7-11)12(13)8-9-2-3-9/h4-7,9H,2-3,8H2,1H3
- InChI Key
- MZHZGLJMJAHJNN-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)CC2CC2)cc1
- Source
- ZINC000049729061
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 2.951 |
| LogS | -3.0 | LogD | 2.702 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.051 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.972 | Caco-2 | -4.431 |
| MDCK | -4.526 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 73.669 |
| VD | 1.62 | Fu | 0.651 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.505 |
| CYP2A6 substrate | 0.673 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.617 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.541 | CYP2C9 inhibitor | 0.328 |
| CYP2C9 substrate | 0.368 | CYP2D6 inhibitor | 0.086 |
| CYP2D6 substrate | 0.884 | CYP2E1 substrate | 0.31 |
| CYP3A4 inhibitor | 0.05 | CYP3A4 substrate | 0.074 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.714 | CL | 10.308 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.065 | Hepatotoxicity | 0.481 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.084 |
| FDAMDD | 0.089 | Skin Sensitization | 0.088 |
| Carcinogenicity | 0.629 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.835 | Respiratory Toxicity | 0.024 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.582 | IGC50 | 3.885 |
| LC50FM | 4.915 | LC50DM | 4.36 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.268 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.018 | NR-Aromatase | 0.038 |
| NR-ER | 0.765 | NR-ER-LBD | 0.513 |
| NR-PPAR-gamma | 0.289 | SR-ARE | 0.194 |
| SR-ATAD5 | 0.642 | SR-HSE | 0.148 |
| SR-MMP | 0.057 | SR-p53 | 0.141 |
Similar covalent drugs
No similar covalent drugs found for this compound.