Compound information
- Natural Products
- ZC2163542
- Molecular Formula
- C16H15NO2
- Molecular Weight
- 253.11027872 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-methylphenoxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C16H15NO2/c1-3-16(18)17-13-7-9-14(10-8-13)19-15-6-4-5-12(2)11-15/h3-11H,1H2,2H3,(H,17,18)
- InChI Key
- CRJSRTHRYLKEKS-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2cccc(C)c2)cc1
- Source
- ZINC001336704747
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 | 4.056 |
| LogS | -4.918 | LogD | 3.797 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.143 | Pgp substrate | 0.482 |
| HIA | 0.965 | F20 % | 0.989 |
| F30 % | 0.325 | Caco-2 | -4.658 |
| MDCK | -4.795 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.823 | PPB | 99.898 |
| VD | 0.871 | Fu | 1.976 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.831 |
| CYP2A6 substrate | 0.658 | CYP2B6 substrate | 0.64 |
| CYP2C19 inhibitor | 0.973 | CYP2C19 substrate | 0.909 |
| CYP2C8 substrate | 0.832 | CYP2C9 inhibitor | 0.499 |
| CYP2C9 substrate | 0.798 | CYP2D6 inhibitor | 0.729 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.96 |
| CYP3A4 inhibitor | 0.328 | CYP3A4 substrate | 0.734 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.569 | CL | 9.91 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.14 | Hepatotoxicity | 0.959 |
| Mutagenicity | 0.804 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.522 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.303 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.871 | Respiratory Toxicity | 0.124 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.145 | IGC50 | 4.676 |
| LC50FM | 6.11 | LC50DM | 5.716 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.198 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.847 | NR-Aromatase | 0.462 |
| NR-ER | 0.821 | NR-ER-LBD | 0.498 |
| NR-PPAR-gamma | 0.845 | SR-ARE | 0.9 |
| SR-ATAD5 | 0.719 | SR-HSE | 0.29 |
| SR-MMP | 0.865 | SR-p53 | 0.805 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.