Compound information
- Natural Products
- ZC770833
- Molecular Formula
- C14H21N3O
- Molecular Weight
- 247.168462292 g/mol
- Structure
-
- IUPAC Name
- 4-ethyl-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H21N3O/c1-3-16-8-10-17(11-9-16)14(18)15-13-7-5-4-6-12(13)2/h4-7H,3,8-11H2,1-2H3,(H,15,18)
- InChI Key
- VEIZYWDKOOMIEY-UHFFFAOYSA-N
- SMILES
- CCN1CCN(C(=O)Nc2ccccc2C)CC1
- Source
- ZINC000006698265
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 | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 1.844 |
| LogS | -1.703 | LogD | 2.012 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.123 | Pgp substrate | 0.982 |
| HIA | 0.966 | F20 % | 0.968 |
| F30 % | 0.821 | Caco-2 | -4.51 |
| MDCK | -5.064 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.962 | PPB | 66.301 |
| VD | 0.934 | Fu | 0.155 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.72 |
| CYP2A6 substrate | 0.859 | CYP2B6 substrate | 0.72 |
| CYP2C19 inhibitor | 0.045 | CYP2C19 substrate | 0.794 |
| CYP2C8 substrate | 0.731 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.949 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.946 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.425 | CL | 8.103 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.067 | Hepatotoxicity | 0.049 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.844 |
| FDAMDD | 0.128 | Skin Sensitization | 0.95 |
| Carcinogenicity | 0.046 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.909 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.289 | IGC50 | 2.167 |
| LC50FM | 2.792 | LC50DM | -0.006 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.415 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.319 | NR-Aromatase | 0.02 |
| NR-ER | 0.273 | NR-ER-LBD | 0.305 |
| NR-PPAR-gamma | 0.152 | SR-ARE | 0.385 |
| SR-ATAD5 | 0.339 | SR-HSE | 0.08 |
| SR-MMP | 0.007 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.