Compound information
- Natural Products
- ZC475359
- Molecular Formula
- C16H23N3O2
- Molecular Weight
- 289.179026976 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazin-1-yl)-morpholino-methanone
- InChI
- InChI=1S/C16H23N3O2/c20-16(19-10-12-21-13-11-19)18-8-6-17(7-9-18)14-15-4-2-1-3-5-15/h1-5H,6-14H2
- InChI Key
- KBXUXGAWLUBXEX-UHFFFAOYSA-N
- SMILES
- O=C(N1CCOCC1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019372058
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 36.02 Å2 | LogP | 1.091 |
| LogS | -1.829 | LogD | 1.069 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.745 |
| HIA | 0.952 | F20 % | 0.077 |
| F30 % | 0.005 | Caco-2 | -4.446 |
| MDCK | -4.907 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.976 | PPB | 56.596 |
| VD | 0.759 | Fu | 0.264 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.581 |
| CYP2A6 substrate | 0.768 | CYP2B6 substrate | 0.732 |
| CYP2C19 inhibitor | 0.345 | CYP2C19 substrate | 0.758 |
| CYP2C8 substrate | 0.545 | CYP2C9 inhibitor | 0.13 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.176 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.592 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.436 | CL | 4.38 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.944 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.938 |
| FDAMDD | 0.232 | Skin Sensitization | 0.869 |
| Carcinogenicity | 0.493 | Eye Corrosion | 0.097 |
| Eye Irritation | 0.379 | Respiratory Toxicity | 0.543 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.253 | IGC50 | 2.142 |
| LC50FM | -0.667 | LC50DM | -5.53 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.498 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.053 | NR-Aromatase | 0.014 |
| NR-ER | 0.317 | NR-ER-LBD | 0.335 |
| NR-PPAR-gamma | 0.099 | SR-ARE | 0.72 |
| SR-ATAD5 | 0.293 | SR-HSE | 0.193 |
| SR-MMP | 0.008 | SR-p53 | 0.052 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.