Compound information
- Natural Products
- NACP69993
- Molecular Formula
- C8H6O2
- Molecular Weight
- 134.036779432 g/mol
- Structure
-
- IUPAC Name
- terephthalaldehyde
- InChI
- InChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H
- InChI Key
- KUCOHFSKRZZVRO-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C(C=O)C=C1
- CAS
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Benzoyl derivatives
- Source
- CNP0454004
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.207 |
| LogS | -2.311 | LogD | 1.071 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.002 |
| HIA | 0.959 | F20 % | 0.986 |
| F30 % | 0.917 | Caco-2 | -4.524 |
| MDCK | -4.577 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 41.874 |
| VD | 1.045 | Fu | 0.353 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.251 | CYP1A2 substrate | 0.521 |
| CYP2A6 substrate | 0.821 | CYP2B6 substrate | 0.587 |
| CYP2C19 inhibitor | 0.071 | CYP2C19 substrate | 0.596 |
| CYP2C8 substrate | 0.575 | CYP2C9 inhibitor | 0.172 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.323 | CYP2E1 substrate | 0.948 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.142 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.682 | CL | 8.663 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.109 | Hepatotoxicity | 0.822 |
| Mutagenicity | 0.314 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.323 | Skin Sensitization | 0.007 |
| Carcinogenicity | 0.914 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.993 | Respiratory Toxicity | 0.894 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.228 | IGC50 | 3.362 |
| LC50FM | 4.691 | LC50DM | 4.692 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.068 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.005 | NR-Aromatase | 0.048 |
| NR-ER | 0.282 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.342 | SR-ARE | 0.036 |
| SR-ATAD5 | 0.666 | SR-HSE | 0.049 |
| SR-MMP | 0.011 | SR-p53 | 0.062 |
Similar covalent drugs
No similar covalent drugs found for this compound.