Compound information
- Natural Products
- NACP86904
- Molecular Formula
- C14H10O4
- Molecular Weight
- 242.0579088 g/mol
- Structure
-
- IUPAC Name
- 3-(3-formyl-2-hydroxy-phenyl)-2-hydroxy-benzaldehyde
- InChI
- InChI=1S/C14H10O4/c15-7-9-3-1-5-11(13(9)17)12-6-2-4-10(8-16)14(12)18/h1-8,17-18H
- InChI Key
- NEHGPDMEZCHDIZ-UHFFFAOYSA-N
- SMILES
- O=CC=1C=CC=C(C1O)C=2C=CC=C(C=O)C2O
- CAS
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Biphenyls and derivatives
- Source
- CNP0376377
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 | 3.517 |
| LogS | -4.889 | LogD | 2.006 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.004 |
| HIA | 0.957 | F20 % | 0.993 |
| F30 % | 0.974 | Caco-2 | -4.85 |
| MDCK | -4.743 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.053 | PPB | 97.04 |
| VD | 0.386 | Fu | 2.171 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.5 | CYP1A2 substrate | 0.592 |
| CYP2A6 substrate | 0.706 | CYP2B6 substrate | 0.67 |
| CYP2C19 inhibitor | 0.641 | CYP2C19 substrate | 0.579 |
| CYP2C8 substrate | 0.644 | CYP2C9 inhibitor | 0.939 |
| CYP2C9 substrate | 0.03 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.304 | CYP2E1 substrate | 0.324 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.416 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.823 | CL | 4.74 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.304 | Hepatotoxicity | 0.22 |
| Mutagenicity | 0.209 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.29 | Skin Sensitization | 0.538 |
| Carcinogenicity | 0.983 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.935 | Respiratory Toxicity | 0.932 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.715 | IGC50 | 4.159 |
| LC50FM | 5.565 | LC50DM | 5.642 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.231 | NR-AR-LBD | 0.875 |
| NR-AhR | 0.556 | NR-Aromatase | 0.135 |
| NR-ER | 0.669 | NR-ER-LBD | 0.714 |
| NR-PPAR-gamma | 0.981 | SR-ARE | 0.929 |
| SR-ATAD5 | 0.86 | SR-HSE | 0.807 |
| SR-MMP | 0.982 | SR-p53 | 0.921 |
Similar covalent drugs
No similar covalent drugs found for this compound.