Compound information
- Natural Products
- ZC790987
- Molecular Formula
- C15H18N2O3
- Molecular Weight
- 274.131742436 g/mol
- Structure
-
- IUPAC Name
- (E)-N-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-methyl-prop-2-enamide
- InChI
- InChI=1S/C15H18N2O3/c1-17(10-4-9-16)15(18)8-6-12-5-7-13(19-2)14(11-12)20-3/h5-8,11H,4,10H2,1-3H3/b8-6+
- InChI Key
- PDAMTPYAZINHHN-SOFGYWHQSA-N
- SMILES
- COc1ccc(/C=C/C(=O)N(C)CCC#N)cc1OC
- Source
- ZINC000003209650
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 62.56 Å2 | LogP | 1.164 |
| LogS | -1.963 | LogD | 2.14 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.083 | Pgp substrate | 0.994 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.749 | Caco-2 | -4.499 |
| MDCK | -4.691 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.977 | PPB | 86.985 |
| VD | 0.608 | Fu | 0.919 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.252 | CYP1A2 substrate | 0.61 |
| CYP2A6 substrate | 0.59 | CYP2B6 substrate | 0.606 |
| CYP2C19 inhibitor | 0.029 | CYP2C19 substrate | 0.643 |
| CYP2C8 substrate | 0.7 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.835 | CYP2E1 substrate | 0.81 |
| CYP3A4 inhibitor | 0.08 | CYP3A4 substrate | 0.954 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.906 | CL | 7.641 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.079 |
| FDAMDD | 0.325 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.205 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.899 | Respiratory Toxicity | 0.546 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.377 | IGC50 | 2.613 |
| LC50FM | 3.285 | LC50DM | 2.161 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.239 | NR-AR-LBD | 0.42 |
| NR-AhR | 0.029 | NR-Aromatase | 0.093 |
| NR-ER | 0.473 | NR-ER-LBD | 0.385 |
| NR-PPAR-gamma | 0.296 | SR-ARE | 0.113 |
| SR-ATAD5 | 0.865 | SR-HSE | 0.097 |
| SR-MMP | 0.007 | SR-p53 | 0.34 |
Similar covalent drugs
No similar covalent drugs found for this compound.