Compound information
- Natural Products
- ZC179908
- Molecular Formula
- C9H6O3
- Molecular Weight
- 162.031694052 g/mol
- Structure
-
- IUPAC Name
- benzene-1,3,5-tricarbaldehyde
- InChI
- InChI=1S/C9H6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-6H
- InChI Key
- AEKQNAANFVOBCU-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(C=O)cc(C=O)c1
- Source
- ZINC000003121795
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 51.21 Å2 | LogP | 1.375 |
| LogS | -2.823 | LogD | 0.585 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.004 |
| HIA | 0.959 | F20 % | 0.722 |
| F30 % | 0.798 | Caco-2 | -4.303 |
| MDCK | -5.806 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 60.146 |
| VD | 0.984 | Fu | 0.27 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.679 | CYP1A2 substrate | 0.715 |
| CYP2A6 substrate | 0.595 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.29 | CYP2C19 substrate | 0.724 |
| CYP2C8 substrate | 0.645 | CYP2C9 inhibitor | 0.268 |
| CYP2C9 substrate | 0.096 | CYP2D6 inhibitor | 0.095 |
| CYP2D6 substrate | 0.382 | CYP2E1 substrate | 0.84 |
| CYP3A4 inhibitor | 0.143 | CYP3A4 substrate | 0.319 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.834 | CL | 8.836 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.577 | Hepatotoxicity | 0.811 |
| Mutagenicity | 0.355 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.681 | Skin Sensitization | 0.65 |
| Carcinogenicity | 0.764 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.927 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.393 | IGC50 | 3.371 |
| LC50FM | 4.77 | LC50DM | 4.646 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.287 |
| NR-AhR | 0.004 | NR-Aromatase | 0.04 |
| NR-ER | 0.241 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.673 | SR-ARE | 0.117 |
| SR-ATAD5 | 0.709 | SR-HSE | 0.049 |
| SR-MMP | 0.017 | SR-p53 | 0.394 |
Similar covalent drugs
No similar covalent drugs found for this compound.