Compound information
- Natural Products
- ZC1974919
- Molecular Formula
- C22H26ClN3O2
- Molecular Weight
- 399.171354752 g/mol
- Structure
-
- IUPAC Name
- [4-[(R)-(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-/m1/s1
- InChI Key
- RMAGGMAWDAXZII-OAQYLSRUSA-N
- SMILES
- O=C(N1CCOCC1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
- Source
- ZINC000040039009
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 | 2.862 |
| LogS | -3.261 | LogD | 3.566 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.132 |
| HIA | 0.977 | F20 % | 0.953 |
| F30 % | 0.139 | Caco-2 | -4.538 |
| MDCK | -4.812 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.518 | PPB | 94.302 |
| VD | 1.476 | Fu | 1.251 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.723 |
| CYP2A6 substrate | 0.797 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.595 | CYP2C19 substrate | 0.919 |
| CYP2C8 substrate | 0.841 | CYP2C9 inhibitor | 0.544 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.425 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.679 |
| CYP3A4 inhibitor | 0.428 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.137 | CL | 4.376 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.71 | Hepatotoxicity | 0.939 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.852 |
| FDAMDD | 0.584 | Skin Sensitization | 0.125 |
| Carcinogenicity | 0.889 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.08 | Respiratory Toxicity | 0.242 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.205 | IGC50 | 2.618 |
| LC50FM | -7.01 | LC50DM | -4.703 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.4 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.155 | NR-Aromatase | 0.025 |
| NR-ER | 0.334 | NR-ER-LBD | 0.354 |
| NR-PPAR-gamma | 0.109 | SR-ARE | 0.837 |
| SR-ATAD5 | 0.259 | SR-HSE | 0.334 |
| SR-MMP | 0.019 | SR-p53 | 0.13 |
Similar covalent drugs
No similar covalent drugs found for this compound.