Compound information
- Natural Products
- ZC384650
- Molecular Formula
- C16H28N6O2
- Molecular Weight
- 336.227374136 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[(E)-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C16H28N6O2/c1-16(2,3)24-15(23)21-12-10-20(11-13-21)14(17)18-6-4-8-22-9-5-7-19-22/h5,7,9H,4,6,8,10-13H2,1-3H3,(H2,17,18)
- InChI Key
- GVUSJIZDHWLAHE-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCn2cccn2)CC1
- Source
- ZINC000225546482
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 88.98 Å2 | LogP | 0.826 |
| LogS | -0.533 | LogD | 0.984 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.101 | Pgp substrate | 0.052 |
| HIA | 0.154 | F20 % | 0.0 |
| F30 % | 0.025 | Caco-2 | -4.913 |
| MDCK | -4.721 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 41.789 |
| VD | 1.07 | Fu | 0.108 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.525 |
| CYP2A6 substrate | 0.685 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.061 | CYP2C19 substrate | 0.737 |
| CYP2C8 substrate | 0.516 | CYP2C9 inhibitor | 0.02 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.577 |
| CYP2D6 substrate | 0.954 | CYP2E1 substrate | 0.871 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.867 | CL | 5.575 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.294 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.825 | Rat Oral Acute Toxicity | 0.242 |
| FDAMDD | 0.416 | Skin Sensitization | 0.026 |
| Carcinogenicity | 0.04 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.851 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.078 | IGC50 | 1.319 |
| LC50FM | 2.2 | LC50DM | 0.839 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.363 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.065 | NR-Aromatase | 0.027 |
| NR-ER | 0.204 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.121 | SR-ARE | 0.04 |
| SR-ATAD5 | 0.231 | SR-HSE | 0.125 |
| SR-MMP | 0.007 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.