Compound information
- Natural Products
- ZC1071312
- Molecular Formula
- C14H18O3
- Molecular Weight
- 234.125594436 g/mol
- Structure
-
- IUPAC Name
- 1-(4-methoxyphenyl)-4,4-dimethyl-pentane-1,3-dione
- InChI
- InChI=1S/C14H18O3/c1-14(2,3)13(16)9-12(15)10-5-7-11(17-4)8-6-10/h5-8H,9H2,1-4H3
- InChI Key
- OSXVBUXRCUKXPU-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)CC(=O)C(C)(C)C)cc1
- Source
- ZINC000003876604
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 2.393 |
| LogS | -4.269 | LogD | 2.437 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.101 | Pgp substrate | 0.445 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.959 | Caco-2 | -4.537 |
| MDCK | -4.592 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.958 | PPB | 48.752 |
| VD | 2.009 | Fu | 0.196 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.959 | CYP1A2 substrate | 0.398 |
| CYP2A6 substrate | 0.634 | CYP2B6 substrate | 0.682 |
| CYP2C19 inhibitor | 0.569 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.678 | CYP2C9 inhibitor | 0.634 |
| CYP2C9 substrate | 0.977 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.56 | CYP2E1 substrate | 0.487 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.544 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.938 | CL | 10.935 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.136 | Hepatotoxicity | 0.571 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.135 |
| FDAMDD | 0.299 | Skin Sensitization | 0.082 |
| Carcinogenicity | 0.509 | Eye Corrosion | 0.972 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.672 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.787 | IGC50 | 3.857 |
| LC50FM | 5.367 | LC50DM | 5.74 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.174 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.081 | NR-Aromatase | 0.035 |
| NR-ER | 0.785 | NR-ER-LBD | 0.616 |
| NR-PPAR-gamma | 0.44 | SR-ARE | 0.242 |
| SR-ATAD5 | 0.44 | SR-HSE | 0.094 |
| SR-MMP | 0.853 | SR-p53 | 0.051 |
Similar covalent drugs
No similar covalent drugs found for this compound.