Compound information
- Natural Products
- ZC1463618
- Molecular Formula
- C18H18N2O4
- Molecular Weight
- 326.126657056 g/mol
- Structure
-
- IUPAC Name
- (Z)-N,N'-bis(4-methoxyphenyl)but-2-enediamide
- InChI
- InChI=1S/C18H18N2O4/c1-23-15-7-3-13(4-8-15)19-17(21)11-12-18(22)20-14-5-9-16(24-2)10-6-14/h3-12H,1-2H3,(H,19,21)(H,20,22)/b12-11-
- InChI Key
- INUDQMQHGWTQHO-QXMHVHEDSA-N
- SMILES
- COc1ccc(NC(=O)/C=C\C(=O)Nc2ccc(OC)cc2)cc1
- Source
- ZINC000017047572
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.66 Å2 | LogP | 2.91 |
| LogS | -4.632 | LogD | 3.177 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.102 | Pgp substrate | 0.378 |
| HIA | 0.963 | F20 % | 0.989 |
| F30 % | 0.103 | Caco-2 | -4.745 |
| MDCK | -4.849 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.299 | PPB | 86.909 |
| VD | 1.107 | Fu | 1.417 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.37 | CYP1A2 substrate | 0.698 |
| CYP2A6 substrate | 0.614 | CYP2B6 substrate | 0.4 |
| CYP2C19 inhibitor | 0.69 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.867 | CYP2C9 inhibitor | 0.48 |
| CYP2C9 substrate | 0.911 | CYP2D6 inhibitor | 0.217 |
| CYP2D6 substrate | 0.942 | CYP2E1 substrate | 0.721 |
| CYP3A4 inhibitor | 0.139 | CYP3A4 substrate | 0.543 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.582 | CL | 12.318 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.078 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.369 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.48 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.292 | Respiratory Toxicity | 0.134 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.486 | IGC50 | 3.55 |
| LC50FM | 4.448 | LC50DM | 4.663 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.202 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.224 | NR-Aromatase | 0.03 |
| NR-ER | 0.238 | NR-ER-LBD | 0.386 |
| NR-PPAR-gamma | 0.418 | SR-ARE | 0.927 |
| SR-ATAD5 | 0.654 | SR-HSE | 0.014 |
| SR-MMP | 0.042 | SR-p53 | 0.854 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.