Compound information
- Natural Products
- ZC897959
- Molecular Formula
- C16H19NO5
- Molecular Weight
- 305.126322708 g/mol
- Structure
-
- IUPAC Name
- [2-(3,5-dimethoxyanilino)-2-oxo-ethyl] (2E,4E)-hexa-2,4-dienoate
- InChI
- InChI=1S/C16H19NO5/c1-4-5-6-7-16(19)22-11-15(18)17-12-8-13(20-2)10-14(9-12)21-3/h4-10H,11H2,1-3H3,(H,17,18)/b5-4+,7-6+
- InChI Key
- PLAUMHNRZBXNBG-YTXTXJHMSA-N
- SMILES
- C/C=C/C=C/C(=O)OCC(=O)Nc1cc(OC)cc(OC)c1
- Source
- ZINC000003501591
Warheads
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 73.86 Å2 | LogP | 2.951 |
| LogS | -3.533 | LogD | 2.93 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.991 |
| HIA | 0.979 | F20 % | 0.982 |
| F30 % | 0.965 | Caco-2 | -4.765 |
| MDCK | -4.876 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 89.561 |
| VD | 0.312 | Fu | 1.332 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.224 | CYP1A2 substrate | 0.617 |
| CYP2A6 substrate | 0.614 | CYP2B6 substrate | 0.548 |
| CYP2C19 inhibitor | 0.164 | CYP2C19 substrate | 0.769 |
| CYP2C8 substrate | 0.713 | CYP2C9 inhibitor | 0.607 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.224 |
| CYP2D6 substrate | 0.589 | CYP2E1 substrate | 0.209 |
| CYP3A4 inhibitor | 0.181 | CYP3A4 substrate | 0.447 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.931 | CL | 11.261 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.943 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.679 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.639 | Respiratory Toxicity | 0.05 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.541 | IGC50 | 2.894 |
| LC50FM | 4.267 | LC50DM | 5.112 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.153 | NR-AR-LBD | 0.256 |
| NR-AhR | 0.015 | NR-Aromatase | 0.048 |
| NR-ER | 0.444 | NR-ER-LBD | 0.479 |
| NR-PPAR-gamma | 0.615 | SR-ARE | 0.737 |
| SR-ATAD5 | 0.722 | SR-HSE | 0.561 |
| SR-MMP | 0.012 | SR-p53 | 0.387 |
Similar covalent drugs
No similar covalent drugs found for this compound.