Compound information
- Natural Products
- ZC1722422
- Molecular Formula
- C16H16O3
- Molecular Weight
- 256.109944372 g/mol
- Structure
-
- IUPAC Name
- 1-(4-benzyloxyphenoxy)propan-2-one
- InChI
- InChI=1S/C16H16O3/c1-13(17)11-18-15-7-9-16(10-8-15)19-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
- InChI Key
- HDRWIUBKALJNBT-UHFFFAOYSA-N
- SMILES
- CC(=O)COc1ccc(OCc2ccccc2)cc1
- Source
- ZINC000002165909
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 2.957 |
| LogS | -3.748 | LogD | 3.08 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.132 | Pgp substrate | 0.009 |
| HIA | 0.96 | F20 % | 0.988 |
| F30 % | 0.872 | Caco-2 | -4.633 |
| MDCK | -4.886 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.607 | PPB | 83.737 |
| VD | 1.85 | Fu | 1.231 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.682 |
| CYP2A6 substrate | 0.61 | CYP2B6 substrate | 0.77 |
| CYP2C19 inhibitor | 0.937 | CYP2C19 substrate | 0.908 |
| CYP2C8 substrate | 0.878 | CYP2C9 inhibitor | 0.79 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.879 | CYP2E1 substrate | 0.445 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.617 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.475 | CL | 14.728 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.114 | Hepatotoxicity | 0.645 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.284 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.937 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.521 | Respiratory Toxicity | 0.077 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.826 | IGC50 | 4.156 |
| LC50FM | 4.417 | LC50DM | 4.706 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.171 | NR-Aromatase | 0.046 |
| NR-ER | 0.817 | NR-ER-LBD | 0.323 |
| NR-PPAR-gamma | 0.314 | SR-ARE | 0.17 |
| SR-ATAD5 | 0.574 | SR-HSE | 0.192 |
| SR-MMP | 0.232 | SR-p53 | 0.046 |
Similar covalent drugs
No similar covalent drugs found for this compound.