Compound information
- Natural Products
- ZC1066909
- Molecular Formula
- C11H9FO
- Molecular Weight
- 176.063743128 g/mol
- Structure
-
- IUPAC Name
- (2E,4E)-5-(3-fluorophenyl)penta-2,4-dienal
- InChI
- InChI=1S/C11H9FO/c12-11-7-4-6-10(9-11)5-2-1-3-8-13/h1-9H/b3-1+,5-2+
- InChI Key
- FJLSJEJDJWPRLO-MGBLWKCQSA-N
- SMILES
- O=C/C=C/C=C/c1cccc(F)c1
- Source
- ZINC000072226049
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.892 |
| LogS | -3.241 | LogD | 2.885 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.98 | Caco-2 | -4.704 |
| MDCK | -4.622 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.315 | PPB | 76.292 |
| VD | 0.229 | Fu | 1.179 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.771 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.086 | CYP2C19 substrate | 0.777 |
| CYP2C8 substrate | 0.736 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.497 | CYP2D6 inhibitor | 0.485 |
| CYP2D6 substrate | 0.725 | CYP2E1 substrate | 0.484 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.093 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.69 | CL | 7.575 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.73 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.755 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.948 | Eye Corrosion | 0.538 |
| Eye Irritation | 0.985 | Respiratory Toxicity | 0.926 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.414 | IGC50 | 4.328 |
| LC50FM | 4.524 | LC50DM | 6.069 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.088 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.011 | NR-Aromatase | 0.05 |
| NR-ER | 0.324 | NR-ER-LBD | 0.436 |
| NR-PPAR-gamma | 0.556 | SR-ARE | 0.936 |
| SR-ATAD5 | 0.467 | SR-HSE | 0.057 |
| SR-MMP | 0.006 | SR-p53 | 0.145 |
Similar covalent drugs
No similar covalent drugs found for this compound.