Compound information
- Natural Products
- ZC1351250
- Molecular Formula
- C18H21N3O3
- Molecular Weight
- 327.158291532 g/mol
- Structure
-
- IUPAC Name
- (E)-N,N-bis(2-cyanoethyl)-3-(3-ethoxy-4-methoxy-phenyl)prop-2-enamide
- InChI
- InChI=1S/C18H21N3O3/c1-3-24-17-14-15(6-8-16(17)23-2)7-9-18(22)21(12-4-10-19)13-5-11-20/h6-9,14H,3-5,12-13H2,1-2H3/b9-7+
- InChI Key
- OGNARYNOQWPJPU-VQHVLOKHSA-N
- SMILES
- CCOc1cc(/C=C/C(=O)N(CCC#N)CCC#N)ccc1OC
- Source
- ZINC000048262664
Warheads
- Nitrile
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 86.35 Å2 | LogP | 1.372 |
| LogS | -2.375 | LogD | 2.549 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.058 | Pgp substrate | 0.999 |
| HIA | 0.964 | F20 % | 0.989 |
| F30 % | 0.463 | Caco-2 | -4.53 |
| MDCK | -4.862 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.896 | PPB | 85.722 |
| VD | 0.958 | Fu | 1.423 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.064 | CYP1A2 substrate | 0.552 |
| CYP2A6 substrate | 0.509 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.01 | CYP2C19 substrate | 0.604 |
| CYP2C8 substrate | 0.611 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.683 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.718 | CYP2E1 substrate | 0.431 |
| CYP3A4 inhibitor | 0.272 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.913 | CL | 6.169 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.233 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.041 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.613 | Skin Sensitization | 0.16 |
| Carcinogenicity | 0.099 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.918 | Respiratory Toxicity | 0.911 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.315 | IGC50 | 2.508 |
| LC50FM | 2.919 | LC50DM | 2.444 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.256 | NR-AR-LBD | 0.564 |
| NR-AhR | 0.131 | NR-Aromatase | 0.075 |
| NR-ER | 0.36 | NR-ER-LBD | 0.447 |
| NR-PPAR-gamma | 0.293 | SR-ARE | 0.558 |
| SR-ATAD5 | 0.883 | SR-HSE | 0.186 |
| SR-MMP | 0.011 | SR-p53 | 0.589 |
Similar covalent drugs
No similar covalent drugs found for this compound.