Compound information
- Natural Products
- ZC1722335
- Molecular Formula
- C18H21N3O
- Molecular Weight
- 295.168462292 g/mol
- Structure
-
- IUPAC Name
- N-(o-tolyl)-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21N3O/c1-15-7-5-6-10-17(15)19-18(22)21-13-11-20(12-14-21)16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,19,22)
- InChI Key
- HQRSHCKLBGFOOE-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(c2ccccc2)CC1
- Source
- ZINC000002532778
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 | 3.365 |
| LogS | -4.141 | LogD | 3.204 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.882 | Pgp substrate | 0.797 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.932 | Caco-2 | -4.673 |
| MDCK | -4.808 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 96.224 |
| VD | 0.744 | Fu | 1.593 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.099 | CYP1A2 substrate | 0.7 |
| CYP2A6 substrate | 0.607 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.754 | CYP2C19 substrate | 0.688 |
| CYP2C8 substrate | 0.657 | CYP2C9 inhibitor | 0.293 |
| CYP2C9 substrate | 0.573 | CYP2D6 inhibitor | 0.131 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.943 |
| CYP3A4 inhibitor | 0.122 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.815 | CL | 5.218 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.698 | Hepatotoxicity | 0.746 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.569 |
| FDAMDD | 0.212 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.738 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.068 | Respiratory Toxicity | 0.697 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.08 | IGC50 | 3.734 |
| LC50FM | 2.837 | LC50DM | -3.246 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.341 | NR-AR-LBD | 0.179 |
| NR-AhR | 0.735 | NR-Aromatase | 0.026 |
| NR-ER | 0.605 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.289 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.579 | SR-HSE | 0.144 |
| SR-MMP | 0.107 | SR-p53 | 0.102 |
Similar covalent drugs
No similar covalent drugs found for this compound.