Compound information
- Natural Products
- ZC1975366
- Molecular Formula
- C21H25N3O4
- Molecular Weight
- 383.18450628 g/mol
- Structure
-
- IUPAC Name
- (E)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1-piperidyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
- InChI
- InChI=1S/C21H25N3O4/c1-26-17-7-3-14(13-18(17)27-2)4-8-19(25)24-11-9-16(10-12-24)21-23-22-20(28-21)15-5-6-15/h3-4,7-8,13,15-16H,5-6,9-12H2,1-2H3/b8-4+
- InChI Key
- GVHVRMXRBMEOBM-XBXARRHUSA-N
- SMILES
- COc1ccc(/C=C/C(=O)N2CCC(c3nnc(C4CC4)o3)CC2)cc1OC
- Source
- ZINC000038518710
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 77.69 Å2 | LogP | 2.231 |
| LogS | -3.344 | LogD | 3.082 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.969 | Caco-2 | -4.635 |
| MDCK | -4.634 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.64 | PPB | 96.618 |
| VD | 0.988 | Fu | 1.665 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.531 |
| CYP2A6 substrate | 0.342 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.407 | CYP2C19 substrate | 0.41 |
| CYP2C8 substrate | 0.508 | CYP2C9 inhibitor | 0.127 |
| CYP2C9 substrate | 0.369 | CYP2D6 inhibitor | 0.049 |
| CYP2D6 substrate | 0.883 | CYP2E1 substrate | 0.239 |
| CYP3A4 inhibitor | 0.143 | CYP3A4 substrate | 0.866 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.13 | CL | 6.27 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.297 | Hepatotoxicity | 0.823 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.408 |
| FDAMDD | 0.841 | Skin Sensitization | 0.032 |
| Carcinogenicity | 0.064 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.027 | Respiratory Toxicity | 0.116 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.223 | IGC50 | 3.666 |
| LC50FM | -2.816 | LC50DM | 3.642 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.27 | NR-AR-LBD | 0.471 |
| NR-AhR | 0.106 | NR-Aromatase | 0.108 |
| NR-ER | 0.665 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.529 | SR-ARE | 0.906 |
| SR-ATAD5 | 0.875 | SR-HSE | 0.17 |
| SR-MMP | 0.015 | SR-p53 | 0.424 |
Similar covalent drugs
No similar covalent drugs found for this compound.