Compound information
- Natural Products
- ZC1138970
- Molecular Formula
- C17H16N2O2
- Molecular Weight
- 280.121177752 g/mol
- Structure
-
- IUPAC Name
- (E)-2-cyano-3-(2-methoxy-1-naphthyl)-N,N-dimethyl-prop-2-enamide
- InChI
- InChI=1S/C17H16N2O2/c1-19(2)17(20)13(11-18)10-15-14-7-5-4-6-12(14)8-9-16(15)21-3/h4-10H,1-3H3/b13-10+
- InChI Key
- AWHBUULVOVBMQX-JLHYYAGUSA-N
- SMILES
- COc1ccc2ccccc2c1/C=C(\C#N)C(=O)N(C)C
- Source
- ZINC000001106446
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 53.33 Å2 | LogP | 2.978 |
| LogS | -4.032 | LogD | 2.846 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.632 |
| F30 % | 0.869 | Caco-2 | -4.646 |
| MDCK | -4.451 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.136 | PPB | 79.209 |
| VD | 0.716 | Fu | 1.298 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.656 |
| CYP2A6 substrate | 0.688 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.097 | CYP2C19 substrate | 0.83 |
| CYP2C8 substrate | 0.712 | CYP2C9 inhibitor | 0.067 |
| CYP2C9 substrate | 0.975 | CYP2D6 inhibitor | 0.047 |
| CYP2D6 substrate | 0.832 | CYP2E1 substrate | 0.834 |
| CYP3A4 inhibitor | 0.397 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.693 | CL | 10.264 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.407 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.813 |
| FDAMDD | 0.406 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.02 |
| Eye Irritation | 0.946 | Respiratory Toxicity | 0.124 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.945 | IGC50 | 3.346 |
| LC50FM | 4.215 | LC50DM | 3.807 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.161 | NR-AR-LBD | 0.752 |
| NR-AhR | 0.597 | NR-Aromatase | 0.522 |
| NR-ER | 0.609 | NR-ER-LBD | 0.62 |
| NR-PPAR-gamma | 0.956 | SR-ARE | 0.948 |
| SR-ATAD5 | 0.891 | SR-HSE | 0.892 |
| SR-MMP | 0.853 | SR-p53 | 0.962 |
Similar covalent drugs
No similar covalent drugs found for this compound.