Compound information
- Natural Products
- ZC1200303
- Molecular Formula
- C17H20N2O2
- Molecular Weight
- 284.15247788 g/mol
- Structure
-
- IUPAC Name
- (2E,4E)-N-[3-(pyrrolidine-1-carbonyl)phenyl]hexa-2,4-dienamide
- InChI
- InChI=1S/C17H20N2O2/c1-2-3-4-10-16(20)18-15-9-7-8-14(13-15)17(21)19-11-5-6-12-19/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,18,20)/b3-2+,10-4+
- InChI Key
- WKRZLNXGXLFIOL-KHVHPYDTSA-N
- SMILES
- C/C=C/C=C/C(=O)Nc1cccc(C(=O)N2CCCC2)c1
- Source
- ZINC000029264153
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.41 Å2 | LogP | 2.659 |
| LogS | -3.659 | LogD | 2.547 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.933 |
| HIA | 0.967 | F20 % | 0.989 |
| F30 % | 0.958 | Caco-2 | -4.501 |
| MDCK | -4.937 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.352 | PPB | 85.234 |
| VD | 0.912 | Fu | 1.273 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.012 | CYP1A2 substrate | 0.701 |
| CYP2A6 substrate | 0.763 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.064 | CYP2C19 substrate | 0.712 |
| CYP2C8 substrate | 0.722 | CYP2C9 inhibitor | 0.025 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.037 |
| CYP2D6 substrate | 0.742 | CYP2E1 substrate | 0.57 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.856 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.747 | CL | 1.136 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.624 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.273 | Skin Sensitization | 0.911 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.756 | Respiratory Toxicity | 0.13 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.059 | IGC50 | 3.31 |
| LC50FM | 4.394 | LC50DM | 4.618 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.155 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.085 | NR-Aromatase | 0.044 |
| NR-ER | 0.393 | NR-ER-LBD | 0.526 |
| NR-PPAR-gamma | 0.474 | SR-ARE | 0.881 |
| SR-ATAD5 | 0.537 | SR-HSE | 0.364 |
| SR-MMP | 0.058 | SR-p53 | 0.183 |
Similar covalent drugs
No similar covalent drugs found for this compound.