Compound information
- Natural Products
- ZC1075160
- Molecular Formula
- C14H17N3O
- Molecular Weight
- 243.137162164 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-[4-(1-piperidyl)phenyl]acetamide
- InChI
- InChI=1S/C14H17N3O/c15-9-8-14(18)16-12-4-6-13(7-5-12)17-10-2-1-3-11-17/h4-7H,1-3,8,10-11H2,(H,16,18)
- InChI Key
- CCUCWDJBJQLGQZ-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)Nc1ccc(N2CCCCC2)cc1
- Source
- ZINC000062996624
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 56.13 Å2 | LogP | 2.366 |
| LogS | -3.728 | LogD | 2.009 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.669 | Pgp substrate | 0.985 |
| HIA | 0.959 | F20 % | 0.972 |
| F30 % | 0.442 | Caco-2 | -4.809 |
| MDCK | -5.269 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.876 | PPB | 73.295 |
| VD | 0.796 | Fu | 0.478 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.577 |
| CYP2A6 substrate | 0.662 | CYP2B6 substrate | 0.564 |
| CYP2C19 inhibitor | 0.579 | CYP2C19 substrate | 0.749 |
| CYP2C8 substrate | 0.768 | CYP2C9 inhibitor | 0.32 |
| CYP2C9 substrate | 0.035 | CYP2D6 inhibitor | 0.138 |
| CYP2D6 substrate | 0.939 | CYP2E1 substrate | 0.499 |
| CYP3A4 inhibitor | 0.262 | CYP3A4 substrate | 0.63 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.78 | CL | 9.32 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.219 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.703 | Rat Oral Acute Toxicity | 0.115 |
| FDAMDD | 0.615 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.058 | Eye Corrosion | 0.235 |
| Eye Irritation | 0.929 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.164 | IGC50 | 3.489 |
| LC50FM | 3.564 | LC50DM | 5.368 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.504 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.882 | NR-Aromatase | 0.034 |
| NR-ER | 0.628 | NR-ER-LBD | 0.518 |
| NR-PPAR-gamma | 0.584 | SR-ARE | 0.842 |
| SR-ATAD5 | 0.788 | SR-HSE | 0.356 |
| SR-MMP | 0.229 | SR-p53 | 0.757 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.