Compound information
- Natural Products
- ZC289381
- Molecular Formula
- C14H21N3O
- Molecular Weight
- 247.168462292 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N,N-dimethyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C14H21N3O/c1-15(2)14(18)17-10-8-16(9-11-17)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
- InChI Key
- AEDSHBHOOLLUHM-UHFFFAOYSA-N
- SMILES
- CN(C)C(=O)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019882007
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.79 Å2 | LogP | 1.24 |
| LogS | -0.677 | LogD | 1.358 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.004 | Pgp substrate | 0.983 |
| HIA | 0.001 | F20 % | 0.119 |
| F30 % | 0.1 | Caco-2 | -4.558 |
| MDCK | -4.782 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 59.256 |
| VD | 1.181 | Fu | 0.198 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.708 |
| CYP2A6 substrate | 0.901 | CYP2B6 substrate | 0.814 |
| CYP2C19 inhibitor | 0.204 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.183 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.94 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.545 | CL | 5.796 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.771 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.805 |
| FDAMDD | 0.222 | Skin Sensitization | 0.969 |
| Carcinogenicity | 0.049 | Eye Corrosion | 0.331 |
| Eye Irritation | 0.29 | Respiratory Toxicity | 0.561 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.02 | IGC50 | 2.069 |
| LC50FM | 2.392 | LC50DM | 0.179 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.496 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.02 | NR-Aromatase | 0.018 |
| NR-ER | 0.289 | NR-ER-LBD | 0.321 |
| NR-PPAR-gamma | 0.119 | SR-ARE | 0.153 |
| SR-ATAD5 | 0.302 | SR-HSE | 0.103 |
| SR-MMP | 0.007 | SR-p53 | 0.029 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.