Compound information
- Natural Products
- ZC1065625
- Molecular Formula
- C13H10O2
- Molecular Weight
- 198.06807956 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-3-phenyl-benzaldehyde
- InChI
- InChI=1S/C13H10O2/c14-9-10-6-7-13(15)12(8-10)11-4-2-1-3-5-11/h1-9,15H
- InChI Key
- XIMCLEAEWWYKLY-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)c(-c2ccccc2)c1
- Source
- ZINC000039119199
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 | 3.17 |
| LogS | -3.491 | LogD | 2.836 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.942 | Caco-2 | -4.634 |
| MDCK | -4.869 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.193 | PPB | 80.808 |
| VD | 0.867 | Fu | 1.378 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.741 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.495 | CYP2C19 substrate | 0.701 |
| CYP2C8 substrate | 0.63 | CYP2C9 inhibitor | 0.825 |
| CYP2C9 substrate | 0.039 | CYP2D6 inhibitor | 0.055 |
| CYP2D6 substrate | 0.364 | CYP2E1 substrate | 0.93 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.344 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.886 | CL | 13.103 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.594 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.201 | Skin Sensitization | 0.017 |
| Carcinogenicity | 0.553 | Eye Corrosion | 0.153 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.604 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.637 | IGC50 | 4.214 |
| LC50FM | 5.183 | LC50DM | 5.421 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.55 | NR-AR-LBD | 0.319 |
| NR-AhR | 0.413 | NR-Aromatase | 0.066 |
| NR-ER | 0.869 | NR-ER-LBD | 0.714 |
| NR-PPAR-gamma | 0.87 | SR-ARE | 0.804 |
| SR-ATAD5 | 0.753 | SR-HSE | 0.197 |
| SR-MMP | 0.88 | SR-p53 | 0.693 |
Similar covalent drugs
No similar covalent drugs found for this compound.