Compound information
- Natural Products
- ZC1328265
- Molecular Formula
- C13H9FO
- Molecular Weight
- 200.063743128 g/mol
- Structure
-
- IUPAC Name
- 3-(3-fluorophenyl)benzaldehyde
- InChI
- InChI=1S/C13H9FO/c14-13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15/h1-9H
- InChI Key
- JKHXPCVGTFXSES-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2cccc(F)c2)c1
- Source
- ZINC000001259568
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 | 3.693 |
| LogS | -4.006 | LogD | 3.578 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.077 | Pgp substrate | 0.368 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.981 | Caco-2 | -4.53 |
| MDCK | -4.618 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.264 | PPB | 87.684 |
| VD | 1.34 | Fu | 1.317 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.859 |
| CYP2A6 substrate | 0.593 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.862 | CYP2C19 substrate | 0.888 |
| CYP2C8 substrate | 0.771 | CYP2C9 inhibitor | 0.44 |
| CYP2C9 substrate | 0.31 | CYP2D6 inhibitor | 0.157 |
| CYP2D6 substrate | 0.905 | CYP2E1 substrate | 0.991 |
| CYP3A4 inhibitor | 0.164 | CYP3A4 substrate | 0.692 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.272 | CL | 8.641 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.055 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.274 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.414 | Skin Sensitization | 0.155 |
| Carcinogenicity | 0.845 | Eye Corrosion | 0.286 |
| Eye Irritation | 0.958 | Respiratory Toxicity | 0.086 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.148 | IGC50 | 4.154 |
| LC50FM | 5.206 | LC50DM | 5.861 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.309 | NR-AR-LBD | 0.217 |
| NR-AhR | 0.008 | NR-Aromatase | 0.044 |
| NR-ER | 0.706 | NR-ER-LBD | 0.454 |
| NR-PPAR-gamma | 0.786 | SR-ARE | 0.131 |
| SR-ATAD5 | 0.675 | SR-HSE | 0.071 |
| SR-MMP | 0.138 | SR-p53 | 0.138 |
Similar covalent drugs
No similar covalent drugs found for this compound.