Compound information
- Natural Products
- ZC1327044
- Molecular Formula
- C13H9FO
- Molecular Weight
- 200.063743128 g/mol
- Structure
-
- IUPAC Name
- 3-(4-fluorophenyl)benzaldehyde
- InChI
- InChI=1S/C13H9FO/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-9H
- InChI Key
- IVYDCJYMOBKHTK-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2ccc(F)cc2)c1
- Source
- ZINC000001259339
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.646 |
| LogS | -4.093 | LogD | 3.439 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.064 | Pgp substrate | 0.851 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.982 | Caco-2 | -4.506 |
| MDCK | -4.571 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.159 | PPB | 74.312 |
| VD | 1.332 | Fu | 1.394 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.827 |
| CYP2A6 substrate | 0.781 | CYP2B6 substrate | 0.803 |
| CYP2C19 inhibitor | 0.729 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.781 | CYP2C9 inhibitor | 0.365 |
| CYP2C9 substrate | 0.407 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.871 | CYP2E1 substrate | 0.976 |
| CYP3A4 inhibitor | 0.041 | CYP3A4 substrate | 0.708 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.139 | CL | 9.105 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.073 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.399 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.311 | Skin Sensitization | 0.029 |
| Carcinogenicity | 0.961 | Eye Corrosion | 0.284 |
| Eye Irritation | 0.954 | Respiratory Toxicity | 0.058 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.252 | IGC50 | 4.051 |
| LC50FM | 5.185 | LC50DM | 5.926 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.291 | NR-AR-LBD | 0.234 |
| NR-AhR | 0.018 | NR-Aromatase | 0.046 |
| NR-ER | 0.783 | NR-ER-LBD | 0.559 |
| NR-PPAR-gamma | 0.809 | SR-ARE | 0.204 |
| SR-ATAD5 | 0.693 | SR-HSE | 0.082 |
| SR-MMP | 0.202 | SR-p53 | 0.308 |
Similar covalent drugs
No similar covalent drugs found for this compound.