Compound information
- Natural Products
- ZC183801
- Molecular Formula
- C7H5ClO2
- Molecular Weight
- 155.99780708 g/mol
- Structure
-
- IUPAC Name
- 4-chloro-3-hydroxy-benzaldehyde
- InChI
- InChI=1S/C7H5ClO2/c8-6-2-1-5(4-9)3-7(6)10/h1-4,10H
- InChI Key
- UJAFGNAOINNEKQ-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(Cl)c(O)c1
- Source
- ZINC000013386179
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 | 2.025 |
| LogS | -1.9 | LogD | 1.559 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.963 | Caco-2 | -4.68 |
| MDCK | -4.618 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.368 | PPB | 83.224 |
| VD | 1.177 | Fu | 0.948 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.912 | CYP1A2 substrate | 0.6 |
| CYP2A6 substrate | 0.823 | CYP2B6 substrate | 0.624 |
| CYP2C19 inhibitor | 0.156 | CYP2C19 substrate | 0.475 |
| CYP2C8 substrate | 0.64 | CYP2C9 inhibitor | 0.086 |
| CYP2C9 substrate | 0.107 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.312 | CYP2E1 substrate | 0.962 |
| CYP3A4 inhibitor | 0.048 | CYP3A4 substrate | 0.078 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.919 | CL | 14.027 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.765 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.223 | Skin Sensitization | 0.137 |
| Carcinogenicity | 0.32 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.942 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.438 | IGC50 | 3.744 |
| LC50FM | 4.189 | LC50DM | 4.818 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.13 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.011 | NR-Aromatase | 0.047 |
| NR-ER | 0.469 | NR-ER-LBD | 0.555 |
| NR-PPAR-gamma | 0.594 | SR-ARE | 0.519 |
| SR-ATAD5 | 0.671 | SR-HSE | 0.179 |
| SR-MMP | 0.733 | SR-p53 | 0.517 |
Similar covalent drugs
No similar covalent drugs found for this compound.