Compound information
- Natural Products
- ZC1064672
- Molecular Formula
- C13H10O2
- Molecular Weight
- 198.06807956 g/mol
- Structure
-
- IUPAC Name
- 2-hydroxy-5-phenyl-benzaldehyde
- InChI
- InChI=1S/C13H10O2/c14-9-12-8-11(6-7-13(12)15)10-4-2-1-3-5-10/h1-9,15H
- InChI Key
- NAUBSKHQFFCEMQ-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(-c2ccccc2)ccc1O
- Source
- ZINC000016947652
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 | 3.518 |
| LogS | -3.717 | LogD | 3.279 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.314 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.957 | Caco-2 | -4.561 |
| MDCK | -4.715 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.13 | PPB | 93.042 |
| VD | 1.037 | Fu | 1.509 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.682 |
| CYP2A6 substrate | 0.69 | CYP2B6 substrate | 0.733 |
| CYP2C19 inhibitor | 0.657 | CYP2C19 substrate | 0.704 |
| CYP2C8 substrate | 0.655 | CYP2C9 inhibitor | 0.862 |
| CYP2C9 substrate | 0.049 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.309 | CYP2E1 substrate | 0.903 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.424 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.821 | CL | 10.372 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.604 |
| Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.264 | Skin Sensitization | 0.417 |
| Carcinogenicity | 0.493 | Eye Corrosion | 0.228 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.711 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.744 | IGC50 | 4.378 |
| LC50FM | 5.354 | LC50DM | 5.394 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.59 | NR-AR-LBD | 0.563 |
| NR-AhR | 0.73 | NR-Aromatase | 0.068 |
| NR-ER | 0.864 | NR-ER-LBD | 0.773 |
| NR-PPAR-gamma | 0.927 | SR-ARE | 0.859 |
| SR-ATAD5 | 0.816 | SR-HSE | 0.644 |
| SR-MMP | 0.963 | SR-p53 | 0.822 |
Similar covalent drugs
No similar covalent drugs found for this compound.