Compound information
- Natural Products
- ZC1677661
- Molecular Formula
- C16H15NO2
- Molecular Weight
- 253.11027872 g/mol
- Structure
-
- IUPAC Name
- N-(4-benzyloxyphenyl)prop-2-enamide
- InChI
- InChI=1S/C16H15NO2/c1-2-16(18)17-14-8-10-15(11-9-14)19-12-13-6-4-3-5-7-13/h2-11H,1,12H2,(H,17,18)
- InChI Key
- XWNDKOWVWBCXSB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(OCc2ccccc2)cc1
- Source
- ZINC000035160101
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 19 | Ring Count | 2 |
Heteroatom Count | 3 | Rotatable Bond Count | 5 |
Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 38.33 Å2 | LogP | 3.33 |
LogS | -4.359 | LogD | 3.561 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.039 | Pgp substrate | 0.477 |
HIA | 0.96 | F20 % | 0.994 |
F30 % | 0.684 | Caco-2 | -4.571 |
MDCK | -4.717 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.661 | PPB | 89.369 |
VD | 0.384 | Fu | 1.794 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.979 | CYP1A2 substrate | 0.771 |
CYP2A6 substrate | 0.745 | CYP2B6 substrate | 0.622 |
CYP2C19 inhibitor | 0.939 | CYP2C19 substrate | 0.853 |
CYP2C8 substrate | 0.856 | CYP2C9 inhibitor | 0.491 |
CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.25 |
CYP2D6 substrate | 0.917 | CYP2E1 substrate | 0.771 |
CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.939 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.34 | CL | 13.345 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.011 | Hepatotoxicity | 0.943 |
Mutagenicity | 0.13 | Rat Oral Acute Toxicity | 0.008 |
FDAMDD | 0.413 | Skin Sensitization | 0.998 |
Carcinogenicity | 0.548 | Eye Corrosion | 0.008 |
Eye Irritation | 0.952 | Respiratory Toxicity | 0.064 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 1.96 | IGC50 | 4.414 |
LC50FM | 5.258 | LC50DM | 4.809 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.231 | NR-AR-LBD | 0.261 |
NR-AhR | 0.84 | NR-Aromatase | 0.097 |
NR-ER | 0.828 | NR-ER-LBD | 0.537 |
NR-PPAR-gamma | 0.822 | SR-ARE | 0.896 |
SR-ATAD5 | 0.762 | SR-HSE | 0.42 |
SR-MMP | 0.829 | SR-p53 | 0.803 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.