Compound information
- Natural Products
- ZC750124
- Molecular Formula
- C12H12O3
- Molecular Weight
- 204.078644244 g/mol
- Structure
-
- IUPAC Name
- [2-(cyclopropanecarbonyl)phenyl] acetate
- InChI
- InChI=1S/C12H12O3/c1-8(13)15-11-5-3-2-4-10(11)12(14)9-6-7-9/h2-5,9H,6-7H2,1H3
- InChI Key
- RVYFBDHDIUSNKU-UHFFFAOYSA-N
- SMILES
- CC(=O)Oc1ccccc1C(=O)C1CC1
- Source
- ZINC000389384682
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 2.177 |
| LogS | -2.986 | LogD | 1.886 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.097 | Pgp substrate | 0.073 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.942 | Caco-2 | -4.337 |
| MDCK | -4.448 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 50.996 |
| VD | 0.986 | Fu | 0.53 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.315 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.566 |
| CYP2C19 inhibitor | 0.174 | CYP2C19 substrate | 0.499 |
| CYP2C8 substrate | 0.579 | CYP2C9 inhibitor | 0.061 |
| CYP2C9 substrate | 0.965 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.084 | CYP2E1 substrate | 0.158 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.06 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.723 | CL | 3.079 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.052 | Hepatotoxicity | 0.301 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.314 |
| FDAMDD | 0.29 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.57 | Eye Corrosion | 0.026 |
| Eye Irritation | 0.463 | Respiratory Toxicity | 0.175 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.554 | IGC50 | 3.75 |
| LC50FM | 4.318 | LC50DM | 4.225 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.228 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.017 | NR-Aromatase | 0.045 |
| NR-ER | 0.28 | NR-ER-LBD | 0.398 |
| NR-PPAR-gamma | 0.33 | SR-ARE | 0.069 |
| SR-ATAD5 | 0.45 | SR-HSE | 0.165 |
| SR-MMP | 0.243 | SR-p53 | 0.393 |