Compound information
- Natural Products
- ZC850033
- Molecular Formula
- C18H24N4O
- Molecular Weight
- 312.195011388 g/mol
- Structure
-
- IUPAC Name
- 4-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
- InChI
- InChI=1S/C18H24N4O/c19-14-16-4-6-17(7-5-16)15-20-10-12-22(13-11-20)18(23)21-8-2-1-3-9-21/h4-7H,1-3,8-13,15H2
- InChI Key
- RSWXSNQEUKRANK-UHFFFAOYSA-N
- SMILES
- N#Cc1ccc(CN2CCN(C(=O)N3CCCCC3)CC2)cc1
- Source
- ZINC000022474670
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 50.58 Å2 | LogP | 2.127 |
| LogS | -2.819 | LogD | 1.709 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.722 |
| HIA | 0.965 | F20 % | 0.399 |
| F30 % | 0.01 | Caco-2 | -4.448 |
| MDCK | -5.261 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 77.777 |
| VD | 0.808 | Fu | 0.442 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.013 | CYP1A2 substrate | 0.623 |
| CYP2A6 substrate | 0.738 | CYP2B6 substrate | 0.752 |
| CYP2C19 inhibitor | 0.354 | CYP2C19 substrate | 0.764 |
| CYP2C8 substrate | 0.592 | CYP2C9 inhibitor | 0.211 |
| CYP2C9 substrate | 0.056 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.696 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.529 | CL | 5.678 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.523 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.844 |
| FDAMDD | 0.824 | Skin Sensitization | 0.855 |
| Carcinogenicity | 0.037 | Eye Corrosion | 0.041 |
| Eye Irritation | 0.328 | Respiratory Toxicity | 0.461 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.198 | IGC50 | 2.763 |
| LC50FM | -0.879 | LC50DM | -4.352 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.48 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.01 | NR-Aromatase | 0.067 |
| NR-ER | 0.298 | NR-ER-LBD | 0.352 |
| NR-PPAR-gamma | 0.135 | SR-ARE | 0.417 |
| SR-ATAD5 | 0.281 | SR-HSE | 0.206 |
| SR-MMP | 0.01 | SR-p53 | 0.067 |
Similar covalent drugs
No similar covalent drugs found for this compound.