Compound information
- Natural Products
- ZC841882
- Molecular Formula
- C17H24N2O
- Molecular Weight
- 272.188863388 g/mol
- Structure
-
- IUPAC Name
- N-[1-(3-phenylpropyl)-4-piperidyl]prop-2-enamide
- InChI
- InChI=1S/C17H24N2O/c1-2-17(20)18-16-10-13-19(14-11-16)12-6-9-15-7-4-3-5-8-15/h2-5,7-8,16H,1,6,9-14H2,(H,18,20)
- InChI Key
- FHHSHHBSPJQQNB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NC1CCN(CCCc2ccccc2)CC1
- Source
- ZINC001875365977
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 2.821 |
| LogS | -2.862 | LogD | 2.556 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.994 |
| HIA | 0.963 | F20 % | 0.677 |
| F30 % | 0.086 | Caco-2 | -4.756 |
| MDCK | -4.615 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 79.98 |
| VD | 2.659 | Fu | 0.406 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.014 | CYP1A2 substrate | 0.554 |
| CYP2A6 substrate | 0.686 | CYP2B6 substrate | 0.748 |
| CYP2C19 inhibitor | 0.095 | CYP2C19 substrate | 0.746 |
| CYP2C8 substrate | 0.529 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.067 | CYP2D6 inhibitor | 0.971 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.163 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.755 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.154 | CL | 7.581 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.967 | Hepatotoxicity | 0.226 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.348 |
| FDAMDD | 0.526 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.532 |
| Eye Irritation | 0.872 | Respiratory Toxicity | 0.924 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.308 | IGC50 | 3.165 |
| LC50FM | 3.814 | LC50DM | 2.507 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.266 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.004 | NR-Aromatase | 0.023 |
| NR-ER | 0.298 | NR-ER-LBD | 0.344 |
| NR-PPAR-gamma | 0.211 | SR-ARE | 0.802 |
| SR-ATAD5 | 0.274 | SR-HSE | 0.194 |
| SR-MMP | 0.01 | SR-p53 | 0.028 |
Similar covalent drugs
No similar covalent drugs found for this compound.