Compound information
- Natural Products
- ZC1136209
- Molecular Formula
- C16H11FN2O
- Molecular Weight
- 266.085541192 g/mol
- Structure
-
- IUPAC Name
- (E)-2-cyano-3-[3-(2-fluorophenyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C16H11FN2O/c17-15-7-2-1-6-14(15)12-5-3-4-11(8-12)9-13(10-18)16(19)20/h1-9H,(H2,19,20)/b13-9+
- InChI Key
- NFRVJKSJFPYFFI-UKTHLTGXSA-N
- SMILES
- N#C/C(=C\c1cccc(-c2ccccc2F)c1)C(N)=O
- Source
- ZINC000096298223
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.88 Å2 | LogP | 3.29 |
| LogS | -4.378 | LogD | 3.212 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.635 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.979 | Caco-2 | -5.184 |
| MDCK | -4.604 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.33 | PPB | 86.554 |
| VD | 0.546 | Fu | 1.691 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.702 |
| CYP2A6 substrate | 0.656 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.578 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.65 | CYP2C9 inhibitor | 0.109 |
| CYP2C9 substrate | 0.036 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.148 | CYP2E1 substrate | 0.932 |
| CYP3A4 inhibitor | 0.19 | CYP3A4 substrate | 0.636 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.115 | CL | 10.248 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.151 | Rat Oral Acute Toxicity | 0.075 |
| FDAMDD | 0.808 | Skin Sensitization | 0.693 |
| Carcinogenicity | 0.193 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.843 | Respiratory Toxicity | 0.053 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.909 | IGC50 | 3.896 |
| LC50FM | 4.488 | LC50DM | 5.999 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.292 | NR-AR-LBD | 0.33 |
| NR-AhR | 0.007 | NR-Aromatase | 0.178 |
| NR-ER | 0.623 | NR-ER-LBD | 0.579 |
| NR-PPAR-gamma | 0.935 | SR-ARE | 0.948 |
| SR-ATAD5 | 0.834 | SR-HSE | 0.585 |
| SR-MMP | 0.46 | SR-p53 | 0.912 |
Similar covalent drugs
No similar covalent drugs found for this compound.