Compound information
- Natural Products
- ZC2140970
- Molecular Formula
- C13H11F6NO3
- Molecular Weight
- 343.064312532 g/mol
- Structure
-
- IUPAC Name
- N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C13H11F6NO3/c1-2-11(21)20-8-3-9(22-6-12(14,15)16)5-10(4-8)23-7-13(17,18)19/h2-5H,1,6-7H2,(H,20,21)
- InChI Key
- HYCLUENTWWHFOL-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
- Source
- ZINC001353214076
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 1 |
| Heteroatom Count | 10 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 3.972 |
| LogS | -5.353 | LogD | 3.48 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.07 | Pgp substrate | 0.001 |
| HIA | 0.964 | F20 % | 0.986 |
| F30 % | 0.877 | Caco-2 | -4.55 |
| MDCK | -4.683 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.025 | PPB | 93.559 |
| VD | 2.093 | Fu | 2.028 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.572 |
| CYP2A6 substrate | 0.485 | CYP2B6 substrate | 0.405 |
| CYP2C19 inhibitor | 0.764 | CYP2C19 substrate | 0.83 |
| CYP2C8 substrate | 0.463 | CYP2C9 inhibitor | 0.349 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.034 |
| CYP2D6 substrate | 0.672 | CYP2E1 substrate | 0.848 |
| CYP3A4 inhibitor | 0.406 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.323 | CL | 8.453 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.684 |
| Mutagenicity | 0.17 | Rat Oral Acute Toxicity | 0.522 |
| FDAMDD | 0.972 | Skin Sensitization | 0.032 |
| Carcinogenicity | 0.068 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.327 | Respiratory Toxicity | 0.59 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.184 | IGC50 | 3.918 |
| LC50FM | 5.892 | LC50DM | 7.356 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.379 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.118 | NR-Aromatase | 0.276 |
| NR-ER | 0.651 | NR-ER-LBD | 0.499 |
| NR-PPAR-gamma | 0.771 | SR-ARE | 0.738 |
| SR-ATAD5 | 0.518 | SR-HSE | 0.581 |
| SR-MMP | 0.112 | SR-p53 | 0.813 |
Similar covalent drugs
No similar covalent drugs found for this compound.