Compound information
- Natural Products
- ZC1063767
- Molecular Formula
- C13H10O2
- Molecular Weight
- 198.06807956 g/mol
- Structure
-
- IUPAC Name
- 3-(3-hydroxyphenyl)benzaldehyde
- InChI
- InChI=1S/C13H10O2/c14-9-10-3-1-4-11(7-10)12-5-2-6-13(15)8-12/h1-9,15H
- InChI Key
- MFZQXRUPOBECBS-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2cccc(O)c2)c1
- Source
- ZINC000002528951
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 3.139 |
| LogS | -3.379 | LogD | 3.325 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.064 | Pgp substrate | 0.078 |
| HIA | 0.96 | F20 % | 0.541 |
| F30 % | 0.931 | Caco-2 | -4.698 |
| MDCK | -5.244 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.315 | PPB | 46.501 |
| VD | 1.127 | Fu | 0.959 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.794 |
| CYP2A6 substrate | 0.433 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.797 | CYP2C19 substrate | 0.681 |
| CYP2C8 substrate | 0.676 | CYP2C9 inhibitor | 0.567 |
| CYP2C9 substrate | 0.074 | CYP2D6 inhibitor | 0.782 |
| CYP2D6 substrate | 0.531 | CYP2E1 substrate | 0.945 |
| CYP3A4 inhibitor | 0.72 | CYP3A4 substrate | 0.452 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.951 | CL | 11.665 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.899 |
| Mutagenicity | 0.155 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.405 | Skin Sensitization | 0.808 |
| Carcinogenicity | 0.126 | Eye Corrosion | 0.068 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.291 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.903 | IGC50 | 4.305 |
| LC50FM | 5.132 | LC50DM | 5.2 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.531 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.034 | NR-Aromatase | 0.05 |
| NR-ER | 0.894 | NR-ER-LBD | 0.755 |
| NR-PPAR-gamma | 0.845 | SR-ARE | 0.723 |
| SR-ATAD5 | 0.738 | SR-HSE | 0.129 |
| SR-MMP | 0.849 | SR-p53 | 0.628 |
Similar covalent drugs
No similar covalent drugs found for this compound.