Compound information
- Natural Products
- ZC1332179
- Molecular Formula
- C15H13NO
- Molecular Weight
- 223.099714036 g/mol
- Structure
-
- IUPAC Name
- N-(4-phenylphenyl)prop-2-enamide
- InChI
- InChI=1S/C15H13NO/c1-2-15(17)16-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h2-11H,1H2,(H,16,17)
- InChI Key
- NBYFPDDAAXIPJV-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(-c2ccccc2)cc1
- Source
- ZINC000036334669
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.729 |
| LogS | -4.689 | LogD | 3.677 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.981 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.676 | Caco-2 | -4.422 |
| MDCK | -4.617 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.099 | PPB | 92.454 |
| VD | 0.357 | Fu | 1.759 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.718 |
| CYP2A6 substrate | 0.718 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.631 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.743 | CYP2C9 inhibitor | 0.495 |
| CYP2C9 substrate | 0.06 | CYP2D6 inhibitor | 0.108 |
| CYP2D6 substrate | 0.592 | CYP2E1 substrate | 0.933 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.92 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.213 | CL | 8.6 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.821 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.285 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.862 | Eye Corrosion | 0.017 |
| Eye Irritation | 0.94 | Respiratory Toxicity | 0.034 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.578 | IGC50 | 4.533 |
| LC50FM | 5.537 | LC50DM | 5.783 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.521 | NR-AR-LBD | 0.327 |
| NR-AhR | 0.904 | NR-Aromatase | 0.127 |
| NR-ER | 0.842 | NR-ER-LBD | 0.672 |
| NR-PPAR-gamma | 0.921 | SR-ARE | 0.909 |
| SR-ATAD5 | 0.796 | SR-HSE | 0.327 |
| SR-MMP | 0.846 | SR-p53 | 0.835 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.