Compound information
- Natural Products
- ZC181372
- Molecular Formula
- C7H5ClO2
- Molecular Weight
- 155.99780708 g/mol
- Structure
-
- IUPAC Name
- 3-chloro-4-hydroxy-benzaldehyde
- InChI
- InChI=1S/C7H5ClO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H
- InChI Key
- VGSOCYWCRMXQAB-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)c(Cl)c1
- Source
- ZINC000000163305
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 1.844 |
| LogS | -1.715 | LogD | 1.563 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.001 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.959 | Caco-2 | -4.743 |
| MDCK | -4.702 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.181 | PPB | 85.203 |
| VD | 1.209 | Fu | 0.904 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.709 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.819 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.131 | CYP2C19 substrate | 0.522 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.119 |
| CYP2C9 substrate | 0.107 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.378 | CYP2E1 substrate | 0.97 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.083 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.924 | CL | 13.703 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.784 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.09 | Skin Sensitization | 0.024 |
| Carcinogenicity | 0.596 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.921 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.405 | IGC50 | 3.672 |
| LC50FM | 4.35 | LC50DM | 4.819 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.139 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.013 | NR-Aromatase | 0.049 |
| NR-ER | 0.521 | NR-ER-LBD | 0.593 |
| NR-PPAR-gamma | 0.648 | SR-ARE | 0.444 |
| SR-ATAD5 | 0.696 | SR-HSE | 0.25 |
| SR-MMP | 0.755 | SR-p53 | 0.57 |
Similar covalent drugs
No similar covalent drugs found for this compound.