Compound information
- Natural Products
- ZC770162
- Molecular Formula
- C14H10O4
- Molecular Weight
- 242.0579088 g/mol
- Structure
-
- IUPAC Name
- 5-(3-formyl-4-hydroxy-phenyl)-2-hydroxy-benzaldehyde
- InChI
- InChI=1S/C14H10O4/c15-7-11-5-9(1-3-13(11)17)10-2-4-14(18)12(6-10)8-16/h1-8,17-18H
- InChI Key
- DFGFRCNCNPSSDD-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(-c2ccc(O)c(C=O)c2)ccc1O
- Source
- ZINC000139361544
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 74.6 Å2 | LogP | 3.564 |
| LogS | -4.497 | LogD | 2.324 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.011 |
| HIA | 0.959 | F20 % | 0.99 |
| F30 % | 0.938 | Caco-2 | -5.02 |
| MDCK | -5.004 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 90.586 |
| VD | 1.063 | Fu | 1.76 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.581 |
| CYP2A6 substrate | 0.617 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.412 | CYP2C19 substrate | 0.602 |
| CYP2C8 substrate | 0.674 | CYP2C9 inhibitor | 0.899 |
| CYP2C9 substrate | 0.075 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.222 | CYP2E1 substrate | 0.435 |
| CYP3A4 inhibitor | 0.173 | CYP3A4 substrate | 0.314 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.916 | CL | 8.563 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.203 | Hepatotoxicity | 0.421 |
| Mutagenicity | 0.275 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.3 | Skin Sensitization | 0.413 |
| Carcinogenicity | 0.916 | Eye Corrosion | 0.023 |
| Eye Irritation | 0.82 | Respiratory Toxicity | 0.918 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.719 | IGC50 | 4.299 |
| LC50FM | 5.62 | LC50DM | 5.404 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.447 | NR-AR-LBD | 0.894 |
| NR-AhR | 0.248 | NR-Aromatase | 0.129 |
| NR-ER | 0.837 | NR-ER-LBD | 0.892 |
| NR-PPAR-gamma | 0.973 | SR-ARE | 0.931 |
| SR-ATAD5 | 0.899 | SR-HSE | 0.864 |
| SR-MMP | 0.989 | SR-p53 | 0.918 |
Similar covalent drugs
No similar covalent drugs found for this compound.