Compound information
- Natural Products
- ZC1500920
- Molecular Formula
- C19H29N3O3
- Molecular Weight
- 347.220891788 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[2-(3,4-dimethylanilino)-2-oxo-ethyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C19H29N3O3/c1-14-6-7-16(12-15(14)2)20-17(23)13-21-8-10-22(11-9-21)18(24)25-19(3,4)5/h6-7,12H,8-11,13H2,1-5H3,(H,20,23)
- InChI Key
- UAHKYSHQLJEMFS-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)cc1C
- Source
- ZINC000028937976
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.88 Å2 | LogP | 3.296 |
| LogS | -3.435 | LogD | 3.653 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.086 |
| HIA | 0.961 | F20 % | 0.841 |
| F30 % | 0.953 | Caco-2 | -5.051 |
| MDCK | -4.906 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.931 | PPB | 90.276 |
| VD | 1.873 | Fu | 0.658 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.187 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.857 | CYP2B6 substrate | 0.795 |
| CYP2C19 inhibitor | 0.892 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.783 | CYP2C9 inhibitor | 0.525 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.308 |
| CYP2D6 substrate | 0.967 | CYP2E1 substrate | 0.867 |
| CYP3A4 inhibitor | 0.086 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.628 | CL | 8.881 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.288 | Hepatotoxicity | 0.795 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.249 |
| FDAMDD | 0.077 | Skin Sensitization | 0.883 |
| Carcinogenicity | 0.26 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.903 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.162 | IGC50 | 2.933 |
| LC50FM | 3.408 | LC50DM | 2.37 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.517 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.413 | NR-Aromatase | 0.02 |
| NR-ER | 0.267 | NR-ER-LBD | 0.404 |
| NR-PPAR-gamma | 0.126 | SR-ARE | 0.757 |
| SR-ATAD5 | 0.31 | SR-HSE | 0.09 |
| SR-MMP | 0.01 | SR-p53 | 0.086 |
Similar covalent drugs
No similar covalent drugs found for this compound.