Compound information
- Natural Products
- ZC1708803
- Molecular Formula
- C16H23ClN2O2
- Molecular Weight
- 310.144805656 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C16H23ClN2O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3
- InChI Key
- WKCMDNWDUUGHQM-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
- Source
- ZINC000044605594
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 32.78 Å2 | LogP | 3.574 |
| LogS | -3.42 | LogD | 3.978 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.963 | Pgp substrate | 0.015 |
| HIA | 0.965 | F20 % | 0.965 |
| F30 % | 0.972 | Caco-2 | -4.516 |
| MDCK | -4.583 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 86.965 |
| VD | 2.76 | Fu | 0.917 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.062 | CYP1A2 substrate | 0.598 |
| CYP2A6 substrate | 0.886 | CYP2B6 substrate | 0.807 |
| CYP2C19 inhibitor | 0.897 | CYP2C19 substrate | 0.846 |
| CYP2C8 substrate | 0.769 | CYP2C9 inhibitor | 0.492 |
| CYP2C9 substrate | 0.95 | CYP2D6 inhibitor | 0.968 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.807 |
| CYP3A4 inhibitor | 0.067 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.139 | CL | 7.525 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.994 | Hepatotoxicity | 0.973 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.693 |
| FDAMDD | 0.019 | Skin Sensitization | 0.089 |
| Carcinogenicity | 0.186 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.819 | IGC50 | 3.735 |
| LC50FM | 3.607 | LC50DM | 1.992 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.37 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.015 | NR-Aromatase | 0.022 |
| NR-ER | 0.239 | NR-ER-LBD | 0.384 |
| NR-PPAR-gamma | 0.12 | SR-ARE | 0.8 |
| SR-ATAD5 | 0.327 | SR-HSE | 0.11 |
| SR-MMP | 0.008 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.