Compound information
- Natural Products
- ZC307640
- Molecular Formula
- C19H30N4O2
- Molecular Weight
- 346.2368762 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazin-1-yl)-[4-(3-hydroxypropyl)piperazin-1-yl]methanone
- InChI
- InChI=1S/C19H30N4O2/c24-16-4-7-20-8-12-22(13-9-20)19(25)23-14-10-21(11-15-23)17-18-5-2-1-3-6-18/h1-3,5-6,24H,4,7-17H2
- InChI Key
- KHZOKGFYPQKVTG-UHFFFAOYSA-N
- SMILES
- O=C(N1CCN(CCCO)CC1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000585116190
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.26 Å2 | LogP | 0.788 |
| LogS | -1.066 | LogD | 1.013 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.999 |
| HIA | 0.101 | F20 % | 0.002 |
| F30 % | 0.0 | Caco-2 | -4.813 |
| MDCK | -4.88 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 34.934 |
| VD | 0.772 | Fu | 0.107 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.599 |
| CYP2A6 substrate | 0.83 | CYP2B6 substrate | 0.823 |
| CYP2C19 inhibitor | 0.095 | CYP2C19 substrate | 0.69 |
| CYP2C8 substrate | 0.542 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 0.06 | CYP2D6 inhibitor | 0.307 |
| CYP2D6 substrate | 0.944 | CYP2E1 substrate | 0.281 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.495 | CL | 4.891 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.255 |
| Mutagenicity | 0.051 | Rat Oral Acute Toxicity | 0.622 |
| FDAMDD | 0.197 | Skin Sensitization | 0.825 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.015 |
| Eye Irritation | 0.483 | Respiratory Toxicity | 0.94 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.19 | IGC50 | 1.913 |
| LC50FM | -2.994 | LC50DM | -6.931 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.569 | NR-AR-LBD | 0.319 |
| NR-AhR | 0.046 | NR-Aromatase | 0.01 |
| NR-ER | 0.214 | NR-ER-LBD | 0.276 |
| NR-PPAR-gamma | 0.062 | SR-ARE | 0.305 |
| SR-ATAD5 | 0.276 | SR-HSE | 0.164 |
| SR-MMP | 0.01 | SR-p53 | 0.088 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.