Compound information
- Natural Products
- ZC1756275
- Molecular Formula
- C19H23N3O
- Molecular Weight
- 309.184112356 g/mol
- Structure
-
- IUPAC Name
- 4-(m-tolylmethyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O/c1-16-6-5-7-17(14-16)15-21-10-12-22(13-11-21)19(23)20-18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3,(H,20,23)
- InChI Key
- RZJSSSQMDOJSDM-UHFFFAOYSA-N
- SMILES
- Cc1cccc(CN2CCN(C(=O)Nc3ccccc3)CC2)c1
- Source
- ZINC000014248217
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.253 |
| LogS | -3.469 | LogD | 3.921 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.956 | Pgp substrate | 0.689 |
| HIA | 0.968 | F20 % | 0.985 |
| F30 % | 0.912 | Caco-2 | -4.685 |
| MDCK | -5.044 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.563 | PPB | 95.887 |
| VD | 1.286 | Fu | 0.969 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.788 |
| CYP2A6 substrate | 0.814 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.974 | CYP2C19 substrate | 0.931 |
| CYP2C8 substrate | 0.853 | CYP2C9 inhibitor | 0.468 |
| CYP2C9 substrate | 0.423 | CYP2D6 inhibitor | 0.874 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.932 |
| CYP3A4 inhibitor | 0.089 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.627 | CL | 10.858 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.961 | Hepatotoxicity | 0.611 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.769 |
| FDAMDD | 0.419 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.036 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.914 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.46 | IGC50 | 3.952 |
| LC50FM | 3.915 | LC50DM | -1.013 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.441 | NR-AR-LBD | 0.175 |
| NR-AhR | 0.456 | NR-Aromatase | 0.019 |
| NR-ER | 0.345 | NR-ER-LBD | 0.284 |
| NR-PPAR-gamma | 0.168 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.344 | SR-HSE | 0.118 |
| SR-MMP | 0.015 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.