Compound information
- Natural Products
- ZC940301
- Molecular Formula
- C19H29N3O2
- Molecular Weight
- 331.225977168 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylate
- InChI
- InChI=1S/C19H29N3O2/c1-2-24-19(23)22-10-8-18(9-11-22)21-14-12-20(13-15-21)16-17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3
- InChI Key
- JOYDDEHICLQIQC-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCC(N2CCN(Cc3ccccc3)CC2)CC1
- Source
- ZINC000019637280
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 36.02 Å2 | LogP | 2.719 |
| LogS | -2.684 | LogD | 2.566 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.142 |
| HIA | 0.965 | F20 % | 0.956 |
| F30 % | 0.59 | Caco-2 | -4.451 |
| MDCK | -4.618 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.925 | PPB | 58.016 |
| VD | 2.22 | Fu | 0.16 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.591 |
| CYP2A6 substrate | 0.737 | CYP2B6 substrate | 0.83 |
| CYP2C19 inhibitor | 0.233 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.515 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 0.178 | CYP2D6 inhibitor | 0.955 |
| CYP2D6 substrate | 0.969 | CYP2E1 substrate | 0.129 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.272 | CL | 6.029 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.887 | Hepatotoxicity | 0.14 |
| Mutagenicity | 0.033 | Rat Oral Acute Toxicity | 0.269 |
| FDAMDD | 0.283 | Skin Sensitization | 0.362 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.064 | Respiratory Toxicity | 0.96 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.141 | IGC50 | 2.885 |
| LC50FM | 2.142 | LC50DM | -4.053 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.603 | NR-AR-LBD | 0.268 |
| NR-AhR | 0.018 | NR-Aromatase | 0.01 |
| NR-ER | 0.291 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.072 | SR-ARE | 0.13 |
| SR-ATAD5 | 0.3 | SR-HSE | 0.148 |
| SR-MMP | 0.008 | SR-p53 | 0.103 |
Similar covalent drugs
No similar covalent drugs found for this compound.