Compound information
- Natural Products
- ZC3104395
- Molecular Formula
- C24H23ClN2O2
- Molecular Weight
- 406.144805656 g/mol
- Structure
-
- IUPAC Name
- phenyl 4-[(R)-(4-chlorophenyl)-phenyl-methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C24H23ClN2O2/c25-21-13-11-20(12-14-21)23(19-7-3-1-4-8-19)26-15-17-27(18-16-26)24(28)29-22-9-5-2-6-10-22/h1-14,23H,15-18H2/t23-/m1/s1
- InChI Key
- AEWRAAQRIIQUBD-HSZRJFAPSA-N
- SMILES
- O=C(Oc1ccccc1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
- Source
- ZINC000139590657
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 32.78 Å2 | LogP | 4.988 |
| LogS | -5.328 | LogD | 4.322 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.012 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.952 | Caco-2 | -4.563 |
| MDCK | -4.513 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.177 | PPB | 98.057 |
| VD | 2.544 | Fu | 1.572 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.264 | CYP1A2 substrate | 0.865 |
| CYP2A6 substrate | 0.906 | CYP2B6 substrate | 0.785 |
| CYP2C19 inhibitor | 0.78 | CYP2C19 substrate | 0.913 |
| CYP2C8 substrate | 0.891 | CYP2C9 inhibitor | 0.971 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.79 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.723 |
| CYP3A4 inhibitor | 0.152 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.284 | CL | 6.044 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.982 | Hepatotoxicity | 0.055 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.568 |
| FDAMDD | 0.926 | Skin Sensitization | 0.223 |
| Carcinogenicity | 0.048 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.777 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.584 | IGC50 | 4.345 |
| LC50FM | 3.614 | LC50DM | 1.436 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.357 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.148 | NR-Aromatase | 0.027 |
| NR-ER | 0.34 | NR-ER-LBD | 0.425 |
| NR-PPAR-gamma | 0.182 | SR-ARE | 0.825 |
| SR-ATAD5 | 0.331 | SR-HSE | 0.408 |
| SR-MMP | 0.198 | SR-p53 | 0.168 |
Similar covalent drugs
No similar covalent drugs found for this compound.