Compound information
- Natural Products
- NACP162698
- Molecular Formula
- C14H12O3
- Molecular Weight
- 228.078644244 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-3-[(4-hydroxyphenyl)methyl]benzaldehyde
- InChI
- InChI=1S/C14H12O3/c15-9-11-3-6-14(17)12(8-11)7-10-1-4-13(16)5-2-10/h1-6,8-9,16-17H,7H2
- InChI Key
- YNQWLVZLQOKLSQ-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C(O)C(=C1)CC2=CC=C(O)C=C2
- CAS
- 853233-62-2
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Diphenylmethanes
- Source
- CNP0355359
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.53 Å2 | LogP | 2.491 |
| LogS | -2.981 | LogD | 2.303 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.007 |
| HIA | 0.933 | F20 % | 0.442 |
| F30 % | 0.252 | Caco-2 | -4.854 |
| MDCK | -5.014 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 93.008 |
| VD | 1.355 | Fu | 0.77 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.36 | CYP1A2 substrate | 0.736 |
| CYP2A6 substrate | 0.608 | CYP2B6 substrate | 0.56 |
| CYP2C19 inhibitor | 0.452 | CYP2C19 substrate | 0.833 |
| CYP2C8 substrate | 0.845 | CYP2C9 inhibitor | 0.731 |
| CYP2C9 substrate | 0.108 | CYP2D6 inhibitor | 0.377 |
| CYP2D6 substrate | 0.553 | CYP2E1 substrate | 0.569 |
| CYP3A4 inhibitor | 0.302 | CYP3A4 substrate | 0.255 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.969 | CL | 17.008 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.391 |
| Mutagenicity | 0.035 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.241 | Skin Sensitization | 0.761 |
| Carcinogenicity | 0.663 | Eye Corrosion | 0.018 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.492 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.648 | IGC50 | 3.879 |
| LC50FM | 5.317 | LC50DM | 4.599 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.213 | NR-AR-LBD | 0.398 |
| NR-AhR | 0.329 | NR-Aromatase | 0.058 |
| NR-ER | 0.919 | NR-ER-LBD | 0.886 |
| NR-PPAR-gamma | 0.887 | SR-ARE | 0.864 |
| SR-ATAD5 | 0.741 | SR-HSE | 0.661 |
| SR-MMP | 0.979 | SR-p53 | 0.833 |
Similar covalent drugs
No similar covalent drugs found for this compound.