Compound information
- Natural Products
- ZC608890
- Molecular Formula
- C19H25N5O2
- Molecular Weight
- 355.20082504 g/mol
- Structure
-
- IUPAC Name
- morpholino-[4-[(4-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]methanone
- InChI
- InChI=1S/C19H25N5O2/c25-19(23-12-14-26-15-13-23)22-10-8-21(9-11-22)16-17-2-4-18(5-3-17)24-7-1-6-20-24/h1-7H,8-16H2
- InChI Key
- KRHHLFGVXMKTLD-UHFFFAOYSA-N
- SMILES
- O=C(N1CCOCC1)N1CCN(Cc2ccc(-n3cccn3)cc2)CC1
- Source
- ZINC000022548310
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 53.84 Å2 | LogP | 1.131 |
| LogS | -2.107 | LogD | 1.744 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.456 |
| HIA | 0.963 | F20 % | 0.284 |
| F30 % | 0.034 | Caco-2 | -4.48 |
| MDCK | -5.371 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.176 | PPB | 47.129 |
| VD | 0.634 | Fu | 0.207 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.591 |
| CYP2A6 substrate | 0.553 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.346 | CYP2C19 substrate | 0.667 |
| CYP2C8 substrate | 0.686 | CYP2C9 inhibitor | 0.389 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.135 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.515 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.248 | CL | 4.785 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.05 | Hepatotoxicity | 0.824 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.914 |
| FDAMDD | 0.301 | Skin Sensitization | 0.873 |
| Carcinogenicity | 0.46 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.082 | Respiratory Toxicity | 0.235 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.461 | IGC50 | 2.034 |
| LC50FM | -9.506 | LC50DM | -9.684 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.5 | NR-AR-LBD | 0.28 |
| NR-AhR | 0.521 | NR-Aromatase | 0.018 |
| NR-ER | 0.379 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.135 | SR-ARE | 0.855 |
| SR-ATAD5 | 0.372 | SR-HSE | 0.317 |
| SR-MMP | 0.009 | SR-p53 | 0.083 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.