Compound information
- Natural Products
- ZC385338
- Molecular Formula
- C18H25N5O
- Molecular Weight
- 327.20591042 g/mol
- Structure
-
- IUPAC Name
- 2-[4-(4-benzylpiperazine-1-carbonyl)piperazin-1-yl]acetonitrile
- InChI
- InChI=1S/C18H25N5O/c19-6-7-20-8-12-22(13-9-20)18(24)23-14-10-21(11-15-23)16-17-4-2-1-3-5-17/h1-5H,7-16H2
- InChI Key
- ZYHBJZFDRBDGKM-UHFFFAOYSA-N
- SMILES
- N#CCN1CCN(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
- Source
- ZINC000585116528
Warheads
- Nitrile
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 53.82 Å2 | LogP | 1.056 |
| LogS | -2.034 | LogD | 1.157 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.999 |
| HIA | 0.436 | F20 % | 0.0 |
| F30 % | 0.0 | Caco-2 | -4.604 |
| MDCK | -4.91 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 1.0 | PPB | 64.994 |
| VD | 0.941 | Fu | 0.668 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.634 |
| CYP2A6 substrate | 0.871 | CYP2B6 substrate | 0.846 |
| CYP2C19 inhibitor | 0.296 | CYP2C19 substrate | 0.72 |
| CYP2C8 substrate | 0.591 | CYP2C9 inhibitor | 0.091 |
| CYP2C9 substrate | 0.159 | CYP2D6 inhibitor | 0.064 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.537 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.791 | CL | 4.954 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.936 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.897 |
| FDAMDD | 0.386 | Skin Sensitization | 0.849 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.125 |
| Eye Irritation | 0.856 | Respiratory Toxicity | 0.963 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.051 | IGC50 | 2.097 |
| LC50FM | -1.672 | LC50DM | -4.223 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.529 | NR-AR-LBD | 0.327 |
| NR-AhR | 0.053 | NR-Aromatase | 0.008 |
| NR-ER | 0.204 | NR-ER-LBD | 0.306 |
| NR-PPAR-gamma | 0.067 | SR-ARE | 0.423 |
| SR-ATAD5 | 0.275 | SR-HSE | 0.123 |
| SR-MMP | 0.009 | SR-p53 | 0.07 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.