Compound information
- Natural Products
- ZC1678392
- Molecular Formula
- C16H15N3O2
- Molecular Weight
- 281.11642672 g/mol
- Structure
-
- IUPAC Name
- (2E,4E)-N-(3-pyrimidin-2-yloxyphenyl)hexa-2,4-dienamide
- InChI
- InChI=1S/C16H15N3O2/c1-2-3-4-9-15(20)19-13-7-5-8-14(12-13)21-16-17-10-6-11-18-16/h2-12H,1H3,(H,19,20)/b3-2+,9-4+
- InChI Key
- DOJNCRVXAJJNTG-DSXPNFDZSA-N
- SMILES
- C/C=C/C=C/C(=O)Nc1cccc(Oc2ncccn2)c1
- Source
- ZINC000040510075
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 | 3.008 |
| LogS | -3.61 | LogD | 2.832 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.605 |
| HIA | 0.966 | F20 % | 0.987 |
| F30 % | 0.965 | Caco-2 | -4.455 |
| MDCK | -4.749 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.116 | PPB | 95.64 |
| VD | 0.417 | Fu | 1.369 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.079 | CYP1A2 substrate | 0.784 |
| CYP2A6 substrate | 0.633 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.085 | CYP2C19 substrate | 0.768 |
| CYP2C8 substrate | 0.731 | CYP2C9 inhibitor | 0.187 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.037 |
| CYP2D6 substrate | 0.427 | CYP2E1 substrate | 0.432 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.726 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.803 | CL | 6.336 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.956 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.434 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.611 | Respiratory Toxicity | 0.934 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.588 | IGC50 | 2.983 |
| LC50FM | 4.171 | LC50DM | 5.222 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.085 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.361 | NR-Aromatase | 0.265 |
| NR-ER | 0.389 | NR-ER-LBD | 0.471 |
| NR-PPAR-gamma | 0.581 | SR-ARE | 0.918 |
| SR-ATAD5 | 0.578 | SR-HSE | 0.446 |
| SR-MMP | 0.606 | SR-p53 | 0.181 |
Similar covalent drugs
No similar covalent drugs found for this compound.