Compound information
- Natural Products
- ZC1063291
- Molecular Formula
- C13H10O2
- Molecular Weight
- 198.06807956 g/mol
- Structure
-
- IUPAC Name
- 3-(4-hydroxyphenyl)benzaldehyde
- InChI
- InChI=1S/C13H10O2/c14-9-10-2-1-3-12(8-10)11-4-6-13(15)7-5-11/h1-9,15H
- InChI Key
- OFJMZKYZSGGGPW-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2ccc(O)cc2)c1
- Source
- ZINC000002528946
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 | 3.059 |
| LogS | -3.62 | LogD | 3.215 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.116 |
| HIA | 0.96 | F20 % | 0.97 |
| F30 % | 0.94 | Caco-2 | -4.659 |
| MDCK | -4.991 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.233 | PPB | 46.184 |
| VD | 1.25 | Fu | 0.952 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.739 |
| CYP2A6 substrate | 0.634 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.501 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.677 | CYP2C9 inhibitor | 0.525 |
| CYP2C9 substrate | 0.066 | CYP2D6 inhibitor | 0.339 |
| CYP2D6 substrate | 0.538 | CYP2E1 substrate | 0.949 |
| CYP3A4 inhibitor | 0.159 | CYP3A4 substrate | 0.366 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.909 | CL | 12.134 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.89 |
| Mutagenicity | 0.183 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.171 | Skin Sensitization | 0.076 |
| Carcinogenicity | 0.674 | Eye Corrosion | 0.046 |
| Eye Irritation | 0.964 | Respiratory Toxicity | 0.266 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.093 | IGC50 | 4.339 |
| LC50FM | 5.171 | LC50DM | 5.278 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.601 | NR-AR-LBD | 0.336 |
| NR-AhR | 0.096 | NR-Aromatase | 0.049 |
| NR-ER | 0.932 | NR-ER-LBD | 0.867 |
| NR-PPAR-gamma | 0.859 | SR-ARE | 0.79 |
| SR-ATAD5 | 0.767 | SR-HSE | 0.171 |
| SR-MMP | 0.92 | SR-p53 | 0.795 |
Similar covalent drugs
No similar covalent drugs found for this compound.