Compound information
- Natural Products
- ZC2090081
- Molecular Formula
- C17H17N3O
- Molecular Weight
- 279.137162164 g/mol
- Structure
-
- IUPAC Name
- (2E,4E)-N-[3-(2-methylpyrimidin-4-yl)phenyl]hexa-2,4-dienamide
- InChI
- InChI=1S/C17H17N3O/c1-3-4-5-9-17(21)20-15-8-6-7-14(12-15)16-10-11-18-13(2)19-16/h3-12H,1-2H3,(H,20,21)/b4-3+,9-5+
- InChI Key
- SOKBCMDYILNJBA-PRKJJMSOSA-N
- SMILES
- C/C=C/C=C/C(=O)Nc1cccc(-c2ccnc(C)n2)c1
- Source
- ZINC000033123933
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.88 Å2 | LogP | 3.161 |
| LogS | -3.555 | LogD | 3.326 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.99 |
| HIA | 0.976 | F20 % | 0.991 |
| F30 % | 0.961 | Caco-2 | -4.661 |
| MDCK | -4.929 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 95.176 |
| VD | 0.302 | Fu | 1.166 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.63 | CYP1A2 substrate | 0.84 |
| CYP2A6 substrate | 0.672 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.026 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.778 | CYP2C9 inhibitor | 0.03 |
| CYP2C9 substrate | 0.071 | CYP2D6 inhibitor | 0.11 |
| CYP2D6 substrate | 0.753 | CYP2E1 substrate | 0.52 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.885 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.464 | CL | 5.185 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 0.967 |
| Mutagenicity | 0.864 | Rat Oral Acute Toxicity | 0.036 |
| FDAMDD | 0.689 | Skin Sensitization | 0.25 |
| Carcinogenicity | 0.099 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.484 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.714 | IGC50 | 3.534 |
| LC50FM | 4.866 | LC50DM | 4.889 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.14 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.426 | NR-Aromatase | 0.095 |
| NR-ER | 0.417 | NR-ER-LBD | 0.459 |
| NR-PPAR-gamma | 0.775 | SR-ARE | 0.908 |
| SR-ATAD5 | 0.642 | SR-HSE | 0.202 |
| SR-MMP | 0.108 | SR-p53 | 0.171 |
Similar covalent drugs
No similar covalent drugs found for this compound.