Compound information
- Natural Products
- ZC1967565
- Molecular Formula
- C22H26ClN3O2
- Molecular Weight
- 399.171354752 g/mol
- Structure
-
- IUPAC Name
- [4-[(S)-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]-morpholino-methanone
- InChI
- InChI=1S/C22H26ClN3O2/c23-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-10-12-25(13-11-24)22(27)26-14-16-28-17-15-26/h1-9,21H,10-17H2/t21-/m0/s1
- InChI Key
- RMAGGMAWDAXZII-NRFANRHFSA-N
- SMILES
- O=C(N1CCOCC1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
- Source
- ZINC000040039008
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 36.02 Å2 | LogP | 3.107 |
| LogS | -3.617 | LogD | 3.449 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.226 |
| HIA | 0.975 | F20 % | 0.925 |
| F30 % | 0.051 | Caco-2 | -4.521 |
| MDCK | -4.915 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.079 | PPB | 94.372 |
| VD | 1.342 | Fu | 1.421 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.037 | CYP1A2 substrate | 0.723 |
| CYP2A6 substrate | 0.806 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.642 | CYP2C19 substrate | 0.954 |
| CYP2C8 substrate | 0.825 | CYP2C9 inhibitor | 0.648 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.346 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.878 |
| CYP3A4 inhibitor | 0.391 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.086 | CL | 3.536 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.706 | Hepatotoxicity | 0.86 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.846 |
| FDAMDD | 0.758 | Skin Sensitization | 0.076 |
| Carcinogenicity | 0.818 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.064 | Respiratory Toxicity | 0.398 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.305 | IGC50 | 2.43 |
| LC50FM | -7.247 | LC50DM | -4.494 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.387 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.153 | NR-Aromatase | 0.055 |
| NR-ER | 0.347 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.121 | SR-ARE | 0.847 |
| SR-ATAD5 | 0.276 | SR-HSE | 0.39 |
| SR-MMP | 0.022 | SR-p53 | 0.094 |
Similar covalent drugs
No similar covalent drugs found for this compound.