Compound information
- Natural Products
- ZC726478
- Molecular Formula
- C9H7FO
- Molecular Weight
- 150.048093064 g/mol
- Structure
-
- IUPAC Name
- (E)-3-(3-fluorophenyl)prop-2-enal
- InChI
- InChI=1S/C9H7FO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-7H/b4-2+
- InChI Key
- DWPBUTPTXDAJJX-DUXPYHPUSA-N
- SMILES
- O=C/C=C/c1cccc(F)c1
- Source
- ZINC000021304317
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| 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 | 2.32 |
| LogS | -2.134 | LogD | 2.377 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.057 | Pgp substrate | 0.008 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.981 | Caco-2 | -4.656 |
| MDCK | -4.483 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.809 | PPB | 69.86 |
| VD | 0.563 | Fu | 0.889 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.64 | CYP1A2 substrate | 0.812 |
| CYP2A6 substrate | 0.885 | CYP2B6 substrate | 0.769 |
| CYP2C19 inhibitor | 0.101 | CYP2C19 substrate | 0.749 |
| CYP2C8 substrate | 0.7 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.514 | CYP2D6 inhibitor | 0.803 |
| CYP2D6 substrate | 0.887 | CYP2E1 substrate | 0.946 |
| CYP3A4 inhibitor | 0.04 | CYP3A4 substrate | 0.102 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.495 | CL | 9.773 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.696 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.689 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.964 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.962 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.073 | IGC50 | 3.845 |
| LC50FM | 4.555 | LC50DM | 5.937 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.08 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.006 | NR-Aromatase | 0.048 |
| NR-ER | 0.29 | NR-ER-LBD | 0.327 |
| NR-PPAR-gamma | 0.549 | SR-ARE | 0.044 |
| SR-ATAD5 | 0.484 | SR-HSE | 0.048 |
| SR-MMP | 0.005 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.