Compound information
- Natural Products
- ZC1326985
- Molecular Formula
- C15H20N2O
- Molecular Weight
- 244.15756326 g/mol
- Structure
-
- IUPAC Name
- N-[2-methyl-5-(1-piperidyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C15H20N2O/c1-3-15(18)16-14-11-13(8-7-12(14)2)17-9-5-4-6-10-17/h3,7-8,11H,1,4-6,9-10H2,2H3,(H,16,18)
- InChI Key
- PNFRZBCOCOZJOW-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(N2CCCCC2)ccc1C
- Source
- ZINC001875368104
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 3.686 |
| LogS | -4.487 | LogD | 2.942 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.893 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.612 | Caco-2 | -4.774 |
| MDCK | -4.98 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.833 | PPB | 91.236 |
| VD | 1.081 | Fu | 1.042 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.86 | CYP1A2 substrate | 0.676 |
| CYP2A6 substrate | 0.761 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.574 | CYP2C19 substrate | 0.738 |
| CYP2C8 substrate | 0.7 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.101 | CYP2D6 inhibitor | 0.075 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.809 |
| CYP3A4 inhibitor | 0.091 | CYP3A4 substrate | 0.613 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.551 | CL | 4.926 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.427 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.875 | Rat Oral Acute Toxicity | 0.05 |
| FDAMDD | 0.452 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.081 | Eye Corrosion | 0.73 |
| Eye Irritation | 0.923 | Respiratory Toxicity | 0.288 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.571 | IGC50 | 4.072 |
| LC50FM | 5.244 | LC50DM | 5.006 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.48 | NR-AR-LBD | 0.369 |
| NR-AhR | 0.687 | NR-Aromatase | 0.073 |
| NR-ER | 0.652 | NR-ER-LBD | 0.5 |
| NR-PPAR-gamma | 0.838 | SR-ARE | 0.924 |
| SR-ATAD5 | 0.795 | SR-HSE | 0.504 |
| SR-MMP | 0.453 | SR-p53 | 0.813 |
Similar covalent drugs
No similar covalent drugs found for this compound.