Compound information
- Natural Products
- ZC1336355
- Molecular Formula
- C10H7ClF3NO
- Molecular Weight
- 249.016826184 g/mol
- Structure
-
- IUPAC Name
- N-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C10H7ClF3NO/c1-2-9(16)15-8-4-3-6(5-7(8)11)10(12,13)14/h2-5H,1H2,(H,15,16)
- InChI Key
- RYFDDUICMSSTLQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
- Source
- ZINC000037006931
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 16 | Ring Count | 1 |
Heteroatom Count | 6 | Rotatable Bond Count | 2 |
Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 29.1 Å2 | LogP | 3.461 |
LogS | -4.146 | LogD | 3.656 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.075 | Pgp substrate | 0.088 |
HIA | 0.959 | F20 % | 0.991 |
F30 % | 0.961 | Caco-2 | -4.542 |
MDCK | -4.676 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.097 | PPB | 96.626 |
VD | 2.812 | Fu | 1.635 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.741 |
CYP2A6 substrate | 0.77 | CYP2B6 substrate | 0.632 |
CYP2C19 inhibitor | 0.866 | CYP2C19 substrate | 0.78 |
CYP2C8 substrate | 0.606 | CYP2C9 inhibitor | 0.162 |
CYP2C9 substrate | 0.925 | CYP2D6 inhibitor | 0.028 |
CYP2D6 substrate | 0.873 | CYP2E1 substrate | 0.961 |
CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.987 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.189 | CL | 10.907 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.003 | Hepatotoxicity | 0.893 |
Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.141 |
FDAMDD | 0.71 | Skin Sensitization | 0.267 |
Carcinogenicity | 0.012 | Eye Corrosion | 0.263 |
Eye Irritation | 0.847 | Respiratory Toxicity | 0.609 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 1.34 | IGC50 | 4.005 |
LC50FM | 5.186 | LC50DM | 6.863 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.24 | NR-AR-LBD | 0.318 |
NR-AhR | 0.635 | NR-Aromatase | 0.153 |
NR-ER | 0.456 | NR-ER-LBD | 0.501 |
NR-PPAR-gamma | 0.887 | SR-ARE | 0.784 |
SR-ATAD5 | 0.523 | SR-HSE | 0.41 |
SR-MMP | 0.312 | SR-p53 | 0.864 |
Similar covalent drugs
No similar covalent drugs found for this compound.