Compound information
- Natural Products
- NACP48686
- Molecular Formula
- C7H6O
- Molecular Weight
- 106.041864812 g/mol
- Structure
-
- IUPAC Name
- benzaldehyde
- InChI
- InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
- InChI Key
- HUMNYLRZRPPJDN-UHFFFAOYSA-N
- SMILES
- O=CC=1C=CC=CC1
- CAS
- 100-52-7
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Benzoyl derivatives
- Source
- CNP0105179
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 8 | Ring Count | 1 |
| Heteroatom Count | 1 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 1.418 |
| LogS | -1.435 | LogD | 1.34 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.949 | Caco-2 | -4.397 |
| MDCK | -4.491 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 48.161 |
| VD | 1.008 | Fu | 0.43 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.697 | CYP1A2 substrate | 0.552 |
| CYP2A6 substrate | 0.859 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.168 | CYP2C19 substrate | 0.528 |
| CYP2C8 substrate | 0.5 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 0.006 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.187 | CYP2E1 substrate | 0.988 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.131 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.746 | CL | 8.603 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.934 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.113 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.569 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.992 | Respiratory Toxicity | 0.697 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.358 | IGC50 | 3.137 |
| LC50FM | 3.851 | LC50DM | 4.182 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.066 | NR-AR-LBD | 0.175 |
| NR-AhR | 0.005 | NR-Aromatase | 0.044 |
| NR-ER | 0.273 | NR-ER-LBD | 0.306 |
| NR-PPAR-gamma | 0.208 | SR-ARE | 0.03 |
| SR-ATAD5 | 0.5 | SR-HSE | 0.065 |
| SR-MMP | 0.011 | SR-p53 | 0.016 |
Similar covalent drugs
No similar covalent drugs found for this compound.