Compound information
- Natural Products
- ZC1689737
- Molecular Formula
- C17H16O4
- Molecular Weight
- 284.104858992 g/mol
- Structure
-
- IUPAC Name
- 3-[3-(3-formylphenoxy)propoxy]benzaldehyde
- InChI
- InChI=1S/C17H16O4/c18-12-14-4-1-6-16(10-14)20-8-3-9-21-17-7-2-5-15(11-17)13-19/h1-2,4-7,10-13H,3,8-9H2
- InChI Key
- CYIKEJAETJNNQZ-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(OCCCOc2cccc(C=O)c2)c1
- Source
- ZINC000071606003
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.6 Å2 | LogP | 3.222 |
| LogS | -4.376 | LogD | 2.898 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.073 | Pgp substrate | 0.093 |
| HIA | 0.962 | F20 % | 0.867 |
| F30 % | 0.49 | Caco-2 | -4.744 |
| MDCK | -4.641 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.356 | PPB | 72.769 |
| VD | 1.133 | Fu | 1.644 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.767 |
| CYP2A6 substrate | 0.479 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.973 | CYP2C19 substrate | 0.836 |
| CYP2C8 substrate | 0.612 | CYP2C9 inhibitor | 0.731 |
| CYP2C9 substrate | 0.037 | CYP2D6 inhibitor | 0.743 |
| CYP2D6 substrate | 0.962 | CYP2E1 substrate | 0.914 |
| CYP3A4 inhibitor | 0.684 | CYP3A4 substrate | 0.902 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.749 | CL | 10.094 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.443 | Hepatotoxicity | 0.781 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.412 | Skin Sensitization | 0.95 |
| Carcinogenicity | 0.163 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.449 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.628 | IGC50 | 3.889 |
| LC50FM | 5.169 | LC50DM | 4.871 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.21 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.018 | NR-Aromatase | 0.049 |
| NR-ER | 0.782 | NR-ER-LBD | 0.386 |
| NR-PPAR-gamma | 0.477 | SR-ARE | 0.562 |
| SR-ATAD5 | 0.748 | SR-HSE | 0.148 |
| SR-MMP | 0.747 | SR-p53 | 0.331 |
Similar covalent drugs
No similar covalent drugs found for this compound.