Compound information
- Natural Products
- ZC1064970
- Molecular Formula
- C11H12FNO
- Molecular Weight
- 193.090292224 g/mol
- Structure
-
- IUPAC Name
- 2-cyclopropyl-N-(4-fluorophenyl)acetamide
- InChI
- InChI=1S/C11H12FNO/c12-9-3-5-10(6-4-9)13-11(14)7-8-1-2-8/h3-6,8H,1-2,7H2,(H,13,14)
- InChI Key
- QGJNXDBLLHBWCW-UHFFFAOYSA-N
- SMILES
- O=C(CC1CC1)Nc1ccc(F)cc1
- Source
- ZINC000082268402
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.613 |
| LogS | -2.803 | LogD | 2.555 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.497 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.98 | Caco-2 | -4.638 |
| MDCK | -4.709 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 75.047 |
| VD | 1.197 | Fu | 0.769 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.964 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.798 | CYP2B6 substrate | 0.587 |
| CYP2C19 inhibitor | 0.89 | CYP2C19 substrate | 0.78 |
| CYP2C8 substrate | 0.773 | CYP2C9 inhibitor | 0.111 |
| CYP2C9 substrate | 0.94 | CYP2D6 inhibitor | 0.093 |
| CYP2D6 substrate | 0.84 | CYP2E1 substrate | 0.609 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.74 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.306 | CL | 13.829 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.355 | Rat Oral Acute Toxicity | 0.185 |
| FDAMDD | 0.168 | Skin Sensitization | 0.381 |
| Carcinogenicity | 0.588 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.355 | Respiratory Toxicity | 0.03 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.653 | IGC50 | 3.101 |
| LC50FM | 3.903 | LC50DM | 5.343 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.171 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.637 | NR-Aromatase | 0.055 |
| NR-ER | 0.527 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.573 | SR-ARE | 0.171 |
| SR-ATAD5 | 0.508 | SR-HSE | 0.134 |
| SR-MMP | 0.494 | SR-p53 | 0.429 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.