Compound information
- Natural Products
- ZC748671
- Molecular Formula
- C15H11N3O
- Molecular Weight
- 249.090211972 g/mol
- Structure
-
- IUPAC Name
- (E)-2-cyano-3-[3-(4-pyridyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C15H11N3O/c16-10-14(15(17)19)9-11-2-1-3-13(8-11)12-4-6-18-7-5-12/h1-9H,(H2,17,19)/b14-9+
- InChI Key
- RBSRZVMJSOFOHL-NTEUORMPSA-N
- SMILES
- N#C/C(=C\c1cccc(-c2ccncc2)c1)C(N)=O
- Source
- ZINC000078938425
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 79.77 Å2 | LogP | 1.997 |
| LogS | -3.209 | LogD | 2.122 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.379 | Pgp substrate | 0.011 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.977 | Caco-2 | -5.517 |
| MDCK | -4.583 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.308 | PPB | 62.574 |
| VD | 0.591 | Fu | 0.701 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.713 |
| CYP2A6 substrate | 0.51 | CYP2B6 substrate | 0.74 |
| CYP2C19 inhibitor | 0.408 | CYP2C19 substrate | 0.648 |
| CYP2C8 substrate | 0.615 | CYP2C9 inhibitor | 0.094 |
| CYP2C9 substrate | 0.015 | CYP2D6 inhibitor | 0.463 |
| CYP2D6 substrate | 0.117 | CYP2E1 substrate | 0.946 |
| CYP3A4 inhibitor | 0.428 | CYP3A4 substrate | 0.624 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.194 | CL | 8.75 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.11 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.099 | Rat Oral Acute Toxicity | 0.306 |
| FDAMDD | 0.722 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.027 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.572 | Respiratory Toxicity | 0.517 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.332 | IGC50 | 3.822 |
| LC50FM | 3.557 | LC50DM | 5.472 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.228 | NR-AR-LBD | 0.358 |
| NR-AhR | 0.029 | NR-Aromatase | 0.491 |
| NR-ER | 0.517 | NR-ER-LBD | 0.57 |
| NR-PPAR-gamma | 0.94 | SR-ARE | 0.949 |
| SR-ATAD5 | 0.866 | SR-HSE | 0.792 |
| SR-MMP | 0.547 | SR-p53 | 0.908 |
Similar covalent drugs
No similar covalent drugs found for this compound.