Compound information
- Natural Products
- ZC189130
- Molecular Formula
- C10H10O2
- Molecular Weight
- 162.06807956 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxyindane-5-carbaldehyde
- InChI
- InChI=1S/C10H10O2/c11-6-8-5-4-7-2-1-3-9(7)10(8)12/h4-6,12H,1-3H2
- InChI Key
- JJLVLYOYXXOOBF-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1O)CCC2
- Source
- ZINC000114680981
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 2.947 |
| LogS | -3.519 | LogD | 1.717 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.005 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.967 | Caco-2 | -4.6 |
| MDCK | -4.528 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.945 | PPB | 93.667 |
| VD | 1.315 | Fu | 1.123 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.774 | CYP1A2 substrate | 0.49 |
| CYP2A6 substrate | 0.644 | CYP2B6 substrate | 0.593 |
| CYP2C19 inhibitor | 0.666 | CYP2C19 substrate | 0.475 |
| CYP2C8 substrate | 0.619 | CYP2C9 inhibitor | 0.163 |
| CYP2C9 substrate | 0.072 | CYP2D6 inhibitor | 0.072 |
| CYP2D6 substrate | 0.515 | CYP2E1 substrate | 0.221 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.102 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.727 | CL | 10.057 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.195 | Hepatotoxicity | 0.179 |
| Mutagenicity | 0.111 | Rat Oral Acute Toxicity | 0.066 |
| FDAMDD | 0.254 | Skin Sensitization | 0.847 |
| Carcinogenicity | 0.969 | Eye Corrosion | 0.363 |
| Eye Irritation | 0.965 | Respiratory Toxicity | 0.958 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.1 | IGC50 | 3.804 |
| LC50FM | 4.598 | LC50DM | 4.955 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.256 | NR-AR-LBD | 0.696 |
| NR-AhR | 0.705 | NR-Aromatase | 0.054 |
| NR-ER | 0.68 | NR-ER-LBD | 0.614 |
| NR-PPAR-gamma | 0.923 | SR-ARE | 0.741 |
| SR-ATAD5 | 0.781 | SR-HSE | 0.822 |
| SR-MMP | 0.936 | SR-p53 | 0.847 |
Similar covalent drugs
No similar covalent drugs found for this compound.