Compound information
- Natural Products
- ZC1330956
- Molecular Formula
- C15H13NO
- Molecular Weight
- 223.099714036 g/mol
- Structure
-
- IUPAC Name
- N-(2-phenylphenyl)prop-2-enamide
- InChI
- InChI=1S/C15H13NO/c1-2-15(17)16-14-11-7-6-10-13(14)12-8-4-3-5-9-12/h2-11H,1H2,(H,16,17)
- InChI Key
- ORDUCWWSKVFPSB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1-c1ccccc1
- Source
- ZINC000036334178
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 | 3.461 |
| LogS | -4.227 | LogD | 3.427 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.9 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.691 | Caco-2 | -4.445 |
| MDCK | -4.571 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.496 | PPB | 94.062 |
| VD | 0.31 | Fu | 1.749 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.691 |
| CYP2A6 substrate | 0.773 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.761 | CYP2C19 substrate | 0.743 |
| CYP2C8 substrate | 0.681 | CYP2C9 inhibitor | 0.336 |
| CYP2C9 substrate | 0.031 | CYP2D6 inhibitor | 0.076 |
| CYP2D6 substrate | 0.46 | CYP2E1 substrate | 0.929 |
| CYP3A4 inhibitor | 0.035 | CYP3A4 substrate | 0.939 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.346 | CL | 7.331 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.033 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.163 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.161 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.945 | Respiratory Toxicity | 0.073 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.994 | IGC50 | 4.31 |
| LC50FM | 5.357 | LC50DM | 4.961 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.454 | NR-AR-LBD | 0.309 |
| NR-AhR | 0.897 | NR-Aromatase | 0.115 |
| NR-ER | 0.732 | NR-ER-LBD | 0.581 |
| NR-PPAR-gamma | 0.888 | SR-ARE | 0.907 |
| SR-ATAD5 | 0.741 | SR-HSE | 0.261 |
| SR-MMP | 0.683 | SR-p53 | 0.822 |
Similar covalent drugs
No similar covalent drugs found for this compound.