Compound information
- Natural Products
- ZC783873
- Molecular Formula
- C15H12N2O2
- Molecular Weight
- 252.089877624 g/mol
- Structure
-
- IUPAC Name
- (E)-2-cyano-3-(2-methoxy-1-naphthyl)prop-2-enamide
- InChI
- InChI=1S/C15H12N2O2/c1-19-14-7-6-10-4-2-3-5-12(10)13(14)8-11(9-16)15(17)18/h2-8H,1H3,(H2,17,18)/b11-8+
- InChI Key
- SXZSTGVBWDKKJO-DHZHZOJOSA-N
- SMILES
- COc1ccc2ccccc2c1/C=C(\C#N)C(N)=O
- Source
- ZINC000000436045
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 76.11 Å2 | LogP | 2.553 |
| LogS | -3.706 | LogD | 2.493 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.141 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.961 | Caco-2 | -4.931 |
| MDCK | -4.585 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.126 | PPB | 72.953 |
| VD | 0.676 | Fu | 1.336 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.665 | CYP2B6 substrate | 0.6 |
| CYP2C19 inhibitor | 0.103 | CYP2C19 substrate | 0.712 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.06 |
| CYP2C9 substrate | 0.01 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.233 | CYP2E1 substrate | 0.953 |
| CYP3A4 inhibitor | 0.279 | CYP3A4 substrate | 0.697 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.28 | CL | 10.071 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.036 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.423 |
| FDAMDD | 0.456 | Skin Sensitization | 0.961 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.842 | Respiratory Toxicity | 0.127 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.616 | IGC50 | 3.581 |
| LC50FM | 3.868 | LC50DM | 4.48 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.17 | NR-AR-LBD | 0.76 |
| NR-AhR | 0.703 | NR-Aromatase | 0.338 |
| NR-ER | 0.465 | NR-ER-LBD | 0.59 |
| NR-PPAR-gamma | 0.965 | SR-ARE | 0.959 |
| SR-ATAD5 | 0.887 | SR-HSE | 0.88 |
| SR-MMP | 0.528 | SR-p53 | 0.962 |
Similar covalent drugs
No similar covalent drugs found for this compound.