Compound information
- Natural Products
- ZC1063663
- Molecular Formula
- C13H10O2
- Molecular Weight
- 198.06807956 g/mol
- Structure
-
- IUPAC Name
- 2-hydroxy-4-phenyl-benzaldehyde
- InChI
- InChI=1S/C13H10O2/c14-9-12-7-6-11(8-13(12)15)10-4-2-1-3-5-10/h1-9,15H
- InChI Key
- PQPFIHPHEGDBQE-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(-c2ccccc2)cc1O
- Source
- ZINC000035855053
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 | 3.552 |
| LogS | -3.777 | LogD | 3.291 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.539 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.948 | Caco-2 | -4.504 |
| MDCK | -4.656 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.122 | PPB | 92.924 |
| VD | 0.913 | Fu | 1.547 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.683 |
| CYP2A6 substrate | 0.661 | CYP2B6 substrate | 0.748 |
| CYP2C19 inhibitor | 0.752 | CYP2C19 substrate | 0.706 |
| CYP2C8 substrate | 0.641 | CYP2C9 inhibitor | 0.885 |
| CYP2C9 substrate | 0.062 | CYP2D6 inhibitor | 0.102 |
| CYP2D6 substrate | 0.391 | CYP2E1 substrate | 0.922 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.439 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.788 | CL | 10.351 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.406 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.292 | Skin Sensitization | 0.631 |
| Carcinogenicity | 0.435 | Eye Corrosion | 0.182 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.742 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.692 | IGC50 | 4.388 |
| LC50FM | 5.293 | LC50DM | 5.348 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.556 | NR-AR-LBD | 0.57 |
| NR-AhR | 0.75 | NR-Aromatase | 0.066 |
| NR-ER | 0.861 | NR-ER-LBD | 0.751 |
| NR-PPAR-gamma | 0.929 | SR-ARE | 0.838 |
| SR-ATAD5 | 0.809 | SR-HSE | 0.619 |
| SR-MMP | 0.959 | SR-p53 | 0.815 |
Similar covalent drugs
No similar covalent drugs found for this compound.