Compound information
- Natural Products
- ZC1186993
- Molecular Formula
- C17H20N2O2
- Molecular Weight
- 284.15247788 g/mol
- Structure
-
- IUPAC Name
- (2E,4E)-N-[4-(pyrrolidine-1-carbonyl)phenyl]hexa-2,4-dienamide
- InChI
- InChI=1S/C17H20N2O2/c1-2-3-4-7-16(20)18-15-10-8-14(9-11-15)17(21)19-12-5-6-13-19/h2-4,7-11H,5-6,12-13H2,1H3,(H,18,20)/b3-2+,7-4+
- InChI Key
- MFUNCYFPSXFATP-AOGGBPEJSA-N
- SMILES
- C/C=C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
- Source
- ZINC000013012325
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 | 2.61 |
| LogS | -3.74 | LogD | 2.353 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.967 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.962 | Caco-2 | -4.497 |
| MDCK | -4.879 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.272 | PPB | 80.956 |
| VD | 0.893 | Fu | 1.304 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.014 | CYP1A2 substrate | 0.674 |
| CYP2A6 substrate | 0.809 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.047 | CYP2C19 substrate | 0.626 |
| CYP2C8 substrate | 0.694 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 0.209 | CYP2D6 inhibitor | 0.057 |
| CYP2D6 substrate | 0.757 | CYP2E1 substrate | 0.739 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.856 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.642 | CL | 0.863 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.406 |
| Mutagenicity | 0.033 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.247 | Skin Sensitization | 0.797 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.762 | Respiratory Toxicity | 0.099 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.018 | IGC50 | 3.566 |
| LC50FM | 4.329 | LC50DM | 3.949 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.174 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.262 | NR-Aromatase | 0.042 |
| NR-ER | 0.497 | NR-ER-LBD | 0.592 |
| NR-PPAR-gamma | 0.54 | SR-ARE | 0.872 |
| SR-ATAD5 | 0.64 | SR-HSE | 0.518 |
| SR-MMP | 0.112 | SR-p53 | 0.235 |
Similar covalent drugs
No similar covalent drugs found for this compound.