Compound information
- Natural Products
- ZC1200237
- Molecular Formula
- C14H18O4
- Molecular Weight
- 250.120509056 g/mol
- Structure
-
- IUPAC Name
- [2-(3,3-dimethyl-2-oxo-butoxy)phenyl] acetate
- InChI
- InChI=1S/C14H18O4/c1-10(15)18-12-8-6-5-7-11(12)17-9-13(16)14(2,3)4/h5-8H,9H2,1-4H3
- InChI Key
- QVYWMASSNSAWSO-UHFFFAOYSA-N
- SMILES
- CC(=O)Oc1ccccc1OCC(=O)C(C)(C)C
- Source
- ZINC000005283703
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.6 Å2 | LogP | 2.18 |
| LogS | -2.838 | LogD | 2.366 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.354 | Pgp substrate | 0.187 |
| HIA | 0.961 | F20 % | 0.446 |
| F30 % | 0.835 | Caco-2 | -4.376 |
| MDCK | -4.591 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 41.035 |
| VD | 1.883 | Fu | 0.383 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.349 |
| CYP2A6 substrate | 0.499 | CYP2B6 substrate | 0.58 |
| CYP2C19 inhibitor | 0.423 | CYP2C19 substrate | 0.656 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.087 |
| CYP2C9 substrate | 0.918 | CYP2D6 inhibitor | 0.102 |
| CYP2D6 substrate | 0.193 | CYP2E1 substrate | 0.287 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.583 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.952 | CL | 8.818 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.772 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.07 |
| FDAMDD | 0.51 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.822 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.881 | Respiratory Toxicity | 0.824 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.651 | IGC50 | 3.418 |
| LC50FM | 4.308 | LC50DM | 5.367 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.217 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.021 | NR-Aromatase | 0.055 |
| NR-ER | 0.294 | NR-ER-LBD | 0.493 |
| NR-PPAR-gamma | 0.255 | SR-ARE | 0.059 |
| SR-ATAD5 | 0.376 | SR-HSE | 0.169 |
| SR-MMP | 0.803 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.