Compound information
- Natural Products
- ZC1689662
- Molecular Formula
- C18H21N3O
- Molecular Weight
- 295.168462292 g/mol
- Structure
-
- IUPAC Name
- 4-(o-tolyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21N3O/c1-15-7-5-6-10-17(15)20-11-13-21(14-12-20)18(22)19-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,19,22)
- InChI Key
- RVPHTMWPOYVCLH-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1N1CCN(C(=O)Nc2ccccc2)CC1
- Source
- ZINC000012537901
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| 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 | 3.607 |
| LogS | -4.542 | LogD | 3.559 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.862 | Pgp substrate | 0.869 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.956 | Caco-2 | -4.795 |
| MDCK | -4.657 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.02 | PPB | 94.84 |
| VD | 0.631 | Fu | 1.627 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.268 | CYP1A2 substrate | 0.7 |
| CYP2A6 substrate | 0.645 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.876 | CYP2C19 substrate | 0.685 |
| CYP2C8 substrate | 0.688 | CYP2C9 inhibitor | 0.807 |
| CYP2C9 substrate | 0.733 | CYP2D6 inhibitor | 0.275 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.965 |
| CYP3A4 inhibitor | 0.107 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.774 | CL | 5.851 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.934 | Hepatotoxicity | 0.833 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.401 |
| FDAMDD | 0.238 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.874 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.135 | Respiratory Toxicity | 0.59 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.135 | IGC50 | 3.896 |
| LC50FM | 2.819 | LC50DM | -3.33 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.386 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.746 | NR-Aromatase | 0.034 |
| NR-ER | 0.583 | NR-ER-LBD | 0.349 |
| NR-PPAR-gamma | 0.278 | SR-ARE | 0.846 |
| SR-ATAD5 | 0.53 | SR-HSE | 0.144 |
| SR-MMP | 0.142 | SR-p53 | 0.11 |
Similar covalent drugs
No similar covalent drugs found for this compound.