Compound information
- Natural Products
- ZC1088633
- Molecular Formula
- C15H14O3
- Molecular Weight
- 242.094294308 g/mol
- Structure
-
- IUPAC Name
- 4-(2-phenoxyethoxy)benzaldehyde
- InChI
- InChI=1S/C15H14O3/c16-12-13-6-8-15(9-7-13)18-11-10-17-14-4-2-1-3-5-14/h1-9,12H,10-11H2
- InChI Key
- PFZXOUAOLHEJAQ-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(OCCOc2ccccc2)cc1
- Source
- ZINC000008727109
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | 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 | 3.21 |
| LogS | -3.903 | LogD | 2.934 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.031 |
| HIA | 0.959 | F20 % | 0.123 |
| F30 % | 0.024 | Caco-2 | -4.687 |
| MDCK | -4.52 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.125 | PPB | 68.744 |
| VD | 1.317 | Fu | 1.546 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.624 |
| CYP2A6 substrate | 0.632 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.94 | CYP2C19 substrate | 0.75 |
| CYP2C8 substrate | 0.657 | CYP2C9 inhibitor | 0.774 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.117 |
| CYP2D6 substrate | 0.935 | CYP2E1 substrate | 0.919 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.971 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.331 | CL | 12.82 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.165 | Hepatotoxicity | 0.961 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.123 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.888 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.163 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.29 | IGC50 | 3.833 |
| LC50FM | 4.818 | LC50DM | 5.246 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.178 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.251 | NR-Aromatase | 0.04 |
| NR-ER | 0.886 | NR-ER-LBD | 0.516 |
| NR-PPAR-gamma | 0.291 | SR-ARE | 0.4 |
| SR-ATAD5 | 0.766 | SR-HSE | 0.541 |
| SR-MMP | 0.725 | SR-p53 | 0.498 |
Similar covalent drugs
No similar covalent drugs found for this compound.