Compound information
- Natural Products
- ZC1169045
- Molecular Formula
- C17H22N2O3
- Molecular Weight
- 302.163042564 g/mol
- Structure
-
- IUPAC Name
- (E)-N-(cyanomethyl)-N-ethyl-3-(4-isopropoxy-3-methoxy-phenyl)prop-2-enamide
- InChI
- InChI=1S/C17H22N2O3/c1-5-19(11-10-18)17(20)9-7-14-6-8-15(22-13(2)3)16(12-14)21-4/h6-9,12-13H,5,11H2,1-4H3/b9-7+
- InChI Key
- HQZTWEHKNDGGJW-VQHVLOKHSA-N
- SMILES
- CCN(CC#N)C(=O)/C=C/c1ccc(OC(C)C)c(OC)c1
- Source
- ZINC000048325513
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 62.56 Å2 | LogP | 2.589 |
| LogS | -3.144 | LogD | 3.451 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.081 | Pgp substrate | 0.046 |
| HIA | 0.965 | F20 % | 0.209 |
| F30 % | 0.827 | Caco-2 | -4.513 |
| MDCK | -4.728 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.948 | PPB | 80.137 |
| VD | 0.955 | Fu | 1.003 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.585 | CYP1A2 substrate | 0.658 |
| CYP2A6 substrate | 0.783 | CYP2B6 substrate | 0.71 |
| CYP2C19 inhibitor | 0.17 | CYP2C19 substrate | 0.799 |
| CYP2C8 substrate | 0.801 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.883 | CYP2E1 substrate | 0.735 |
| CYP3A4 inhibitor | 0.092 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.85 | CL | 10.459 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.125 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.201 | Skin Sensitization | 0.567 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.954 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.396 | IGC50 | 2.84 |
| LC50FM | 3.984 | LC50DM | 3.376 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.273 | NR-AR-LBD | 0.339 |
| NR-AhR | 0.015 | NR-Aromatase | 0.102 |
| NR-ER | 0.495 | NR-ER-LBD | 0.467 |
| NR-PPAR-gamma | 0.385 | SR-ARE | 0.333 |
| SR-ATAD5 | 0.834 | SR-HSE | 0.141 |
| SR-MMP | 0.02 | SR-p53 | 0.245 |
Similar covalent drugs
No similar covalent drugs found for this compound.