Compound information
- Natural Products
- ZC2088926
- Molecular Formula
- C16H15NO2
- Molecular Weight
- 253.11027872 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-methylphenoxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C16H15NO2/c1-3-16(18)17-13-6-10-15(11-7-13)19-14-8-4-12(2)5-9-14/h3-11H,1H2,2H3,(H,17,18)
- InChI Key
- IPMWIWUUAIGOKO-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2ccc(C)cc2)cc1
- Source
- ZINC000035160153
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 4.062 |
| LogS | -4.957 | LogD | 3.759 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.113 | Pgp substrate | 0.856 |
| HIA | 0.96 | F20 % | 0.99 |
| F30 % | 0.388 | Caco-2 | -4.728 |
| MDCK | -4.748 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.781 | PPB | 96.434 |
| VD | 0.756 | Fu | 1.913 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.923 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.67 | CYP2B6 substrate | 0.538 |
| CYP2C19 inhibitor | 0.808 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.862 | CYP2C9 inhibitor | 0.385 |
| CYP2C9 substrate | 0.862 | CYP2D6 inhibitor | 0.202 |
| CYP2D6 substrate | 0.911 | CYP2E1 substrate | 0.826 |
| CYP3A4 inhibitor | 0.109 | CYP3A4 substrate | 0.756 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.442 | CL | 9.359 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.185 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.902 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.491 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.763 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.849 | Respiratory Toxicity | 0.106 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.076 | IGC50 | 4.637 |
| LC50FM | 6.174 | LC50DM | 5.744 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.176 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.827 | NR-Aromatase | 0.66 |
| NR-ER | 0.84 | NR-ER-LBD | 0.566 |
| NR-PPAR-gamma | 0.849 | SR-ARE | 0.902 |
| SR-ATAD5 | 0.727 | SR-HSE | 0.346 |
| SR-MMP | 0.883 | SR-p53 | 0.825 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.