Compound information
- Natural Products
- ZC1696580
- Molecular Formula
- C16H15N3O2
- Molecular Weight
- 281.11642672 g/mol
- Structure
-
- IUPAC Name
- (2E,4E)-N-(3-pyrazin-2-yloxyphenyl)hexa-2,4-dienamide
- InChI
- InChI=1S/C16H15N3O2/c1-2-3-4-8-15(20)19-13-6-5-7-14(11-13)21-16-12-17-9-10-18-16/h2-12H,1H3,(H,19,20)/b3-2+,8-4+
- InChI Key
- QTBMPYSVGGYWIE-CRBCFSCISA-N
- SMILES
- C/C=C/C=C/C(=O)Nc1cccc(Oc2cnccn2)c1
- Source
- ZINC000033136255
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.11 Å2 | LogP | 3.24 |
| LogS | -3.976 | LogD | 2.915 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.049 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.971 | Caco-2 | -4.533 |
| MDCK | -4.893 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.053 | PPB | 97.458 |
| VD | 0.421 | Fu | 1.528 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.271 | CYP1A2 substrate | 0.813 |
| CYP2A6 substrate | 0.629 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.147 | CYP2C19 substrate | 0.796 |
| CYP2C8 substrate | 0.749 | CYP2C9 inhibitor | 0.271 |
| CYP2C9 substrate | 0.039 | CYP2D6 inhibitor | 0.072 |
| CYP2D6 substrate | 0.531 | CYP2E1 substrate | 0.636 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.681 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.812 | CL | 6.31 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.897 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.041 |
| FDAMDD | 0.698 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.654 | Respiratory Toxicity | 0.943 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.643 | IGC50 | 3.307 |
| LC50FM | 4.981 | LC50DM | 5.604 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.086 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.62 | NR-Aromatase | 0.698 |
| NR-ER | 0.38 | NR-ER-LBD | 0.481 |
| NR-PPAR-gamma | 0.576 | SR-ARE | 0.919 |
| SR-ATAD5 | 0.601 | SR-HSE | 0.637 |
| SR-MMP | 0.659 | SR-p53 | 0.219 |
Similar covalent drugs
No similar covalent drugs found for this compound.