Compound information
- Natural Products
- ZC771305
- Molecular Formula
- C14H10O4
- Molecular Weight
- 242.0579088 g/mol
- Structure
-
- IUPAC Name
- 4-(4-formyl-3-hydroxy-phenyl)-2-hydroxy-benzaldehyde
- InChI
- InChI=1S/C14H10O4/c15-7-11-3-1-9(5-13(11)17)10-2-4-12(8-16)14(18)6-10/h1-8,17-18H
- InChI Key
- FCXIKYKPEVAUMQ-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(-c2ccc(C=O)c(O)c2)cc1O
- Source
- ZINC001976186187
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 | 3.603 |
| LogS | -4.634 | LogD | 2.59 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.004 | Pgp substrate | 0.037 |
| HIA | 0.958 | F20 % | 0.992 |
| F30 % | 0.963 | Caco-2 | -4.819 |
| MDCK | -4.859 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 93.293 |
| VD | 0.824 | Fu | 1.865 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.588 |
| CYP2A6 substrate | 0.525 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.581 | CYP2C19 substrate | 0.628 |
| CYP2C8 substrate | 0.628 | CYP2C9 inhibitor | 0.911 |
| CYP2C9 substrate | 0.092 | CYP2D6 inhibitor | 0.139 |
| CYP2D6 substrate | 0.293 | CYP2E1 substrate | 0.524 |
| CYP3A4 inhibitor | 0.341 | CYP3A4 substrate | 0.403 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.897 | CL | 8.459 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.348 | Hepatotoxicity | 0.316 |
| Mutagenicity | 0.162 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.363 | Skin Sensitization | 0.727 |
| Carcinogenicity | 0.846 | Eye Corrosion | 0.027 |
| Eye Irritation | 0.893 | Respiratory Toxicity | 0.944 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.641 | IGC50 | 4.23 |
| LC50FM | 5.573 | LC50DM | 5.47 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.361 | NR-AR-LBD | 0.888 |
| NR-AhR | 0.24 | NR-Aromatase | 0.115 |
| NR-ER | 0.827 | NR-ER-LBD | 0.877 |
| NR-PPAR-gamma | 0.974 | SR-ARE | 0.927 |
| SR-ATAD5 | 0.893 | SR-HSE | 0.859 |
| SR-MMP | 0.988 | SR-p53 | 0.911 |
Similar covalent drugs
No similar covalent drugs found for this compound.