Compound information
- Natural Products
- ZC1486133
- Molecular Formula
- C18H18N2O4
- Molecular Weight
- 326.126657056 g/mol
- Structure
-
- IUPAC Name
- (E)-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-VAWYXSNFSA-N
- SMILES
- COc1ccc(NC(=O)/C=C/C(=O)Nc2ccc(OC)cc2)cc1
- Source
- ZINC000000244138
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 | 3.109 |
| LogS | -5.827 | LogD | 3.329 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.094 | Pgp substrate | 0.282 |
| HIA | 0.966 | F20 % | 0.988 |
| F30 % | 0.141 | Caco-2 | -4.577 |
| MDCK | -4.843 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.016 | PPB | 85.346 |
| VD | 0.763 | Fu | 2.136 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.616 | CYP1A2 substrate | 0.691 |
| CYP2A6 substrate | 0.577 | CYP2B6 substrate | 0.411 |
| CYP2C19 inhibitor | 0.582 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.87 | CYP2C9 inhibitor | 0.428 |
| CYP2C9 substrate | 0.968 | CYP2D6 inhibitor | 0.664 |
| CYP2D6 substrate | 0.956 | CYP2E1 substrate | 0.614 |
| CYP3A4 inhibitor | 0.159 | CYP3A4 substrate | 0.779 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.619 | CL | 11.889 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.136 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.561 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.353 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.2 | Respiratory Toxicity | 0.042 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.017 | IGC50 | 3.625 |
| LC50FM | 5.209 | LC50DM | 4.709 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.301 | NR-AR-LBD | 0.319 |
| NR-AhR | 0.799 | NR-Aromatase | 0.127 |
| NR-ER | 0.807 | NR-ER-LBD | 0.636 |
| NR-PPAR-gamma | 0.766 | SR-ARE | 0.91 |
| SR-ATAD5 | 0.872 | SR-HSE | 0.148 |
| SR-MMP | 0.95 | SR-p53 | 0.86 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.