Compound information
- Natural Products
- NACP83441
- Molecular Formula
- C13H10O2
- Molecular Weight
- 198.06807956 g/mol
- Structure
-
- IUPAC Name
- 3-phenoxybenzaldehyde
- InChI
- InChI=1S/C13H10O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-10H
- InChI Key
- MRLGCTNJRREZHZ-UHFFFAOYSA-N
- SMILES
- O=CC=1C=CC=C(OC=2C=CC=CC2)C1
- CAS
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Diphenylethers
- Source
- CNP0343176
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 3.319 |
| LogS | -3.581 | LogD | 3.102 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.002 |
| HIA | 0.955 | F20 % | 0.987 |
| F30 % | 0.85 | Caco-2 | -4.752 |
| MDCK | -4.638 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.734 | PPB | 80.06 |
| VD | 0.806 | Fu | 1.473 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.604 | CYP2B6 substrate | 0.731 |
| CYP2C19 inhibitor | 0.973 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.858 |
| CYP2C9 substrate | 0.062 | CYP2D6 inhibitor | 0.949 |
| CYP2D6 substrate | 0.465 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.087 | CYP3A4 substrate | 0.267 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.838 | CL | 9.674 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.114 | Hepatotoxicity | 0.923 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.6 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.515 | Eye Corrosion | 0.127 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.633 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.642 | IGC50 | 3.9 |
| LC50FM | 5.041 | LC50DM | 5.715 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.12 | NR-AR-LBD | 0.169 |
| NR-AhR | 0.011 | NR-Aromatase | 0.098 |
| NR-ER | 0.781 | NR-ER-LBD | 0.424 |
| NR-PPAR-gamma | 0.412 | SR-ARE | 0.09 |
| SR-ATAD5 | 0.653 | SR-HSE | 0.114 |
| SR-MMP | 0.19 | SR-p53 | 0.123 |
Similar covalent drugs
No similar covalent drugs found for this compound.