Compound information
- Natural Products
- ZC1316202
- Molecular Formula
- C10H6F3N
- Molecular Weight
- 197.045233852 g/mol
- Structure
-
- IUPAC Name
- (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
- InChI
- InChI=1S/C10H6F3N/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1-5,7H/b4-2+
- InChI Key
- AQKTWIMZLCJHDR-DUXPYHPUSA-N
- SMILES
- N#C/C=C/c1cccc(C(F)(F)F)c1
- Source
- ZINC000006092335
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.79 Å2 | LogP | 3.083 |
| LogS | -3.18 | LogD | 3.641 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.122 | Pgp substrate | 0.004 |
| HIA | 0.969 | F20 % | 0.989 |
| F30 % | 0.983 | Caco-2 | -4.729 |
| MDCK | -4.62 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 90.382 |
| VD | 1.74 | Fu | 1.254 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.719 |
| CYP2A6 substrate | 0.898 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.665 | CYP2C19 substrate | 0.794 |
| CYP2C8 substrate | 0.514 | CYP2C9 inhibitor | 0.182 |
| CYP2C9 substrate | 0.49 | CYP2D6 inhibitor | 0.91 |
| CYP2D6 substrate | 0.756 | CYP2E1 substrate | 0.911 |
| CYP3A4 inhibitor | 0.145 | CYP3A4 substrate | 0.588 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.226 | CL | 8.931 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.027 |
| FDAMDD | 0.849 | Skin Sensitization | 0.46 |
| Carcinogenicity | 0.041 | Eye Corrosion | 0.978 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.406 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.992 | IGC50 | 3.921 |
| LC50FM | 4.131 | LC50DM | 6.541 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.211 | NR-AR-LBD | 0.38 |
| NR-AhR | 0.011 | NR-Aromatase | 0.296 |
| NR-ER | 0.738 | NR-ER-LBD | 0.628 |
| NR-PPAR-gamma | 0.865 | SR-ARE | 0.361 |
| SR-ATAD5 | 0.84 | SR-HSE | 0.279 |
| SR-MMP | 0.022 | SR-p53 | 0.673 |
Similar covalent drugs
No similar covalent drugs found for this compound.