Compound information
- Natural Products
- ZC1729256
- Molecular Formula
- C18H21N3O
- Molecular Weight
- 295.168462292 g/mol
- Structure
-
- IUPAC Name
- N-(m-tolyl)-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21N3O/c1-15-6-5-7-16(14-15)19-18(22)21-12-10-20(11-13-21)17-8-3-2-4-9-17/h2-9,14H,10-13H2,1H3,(H,19,22)
- InChI Key
- ZBEUEHHDCFZVKH-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1
- Source
- ZINC000000386877
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 | 3.642 |
| LogS | -4.305 | LogD | 3.816 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.978 | Pgp substrate | 0.735 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.926 | Caco-2 | -4.81 |
| MDCK | -4.838 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.054 | PPB | 98.406 |
| VD | 0.774 | Fu | 1.629 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.119 | CYP1A2 substrate | 0.792 |
| CYP2A6 substrate | 0.658 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.904 | CYP2C19 substrate | 0.905 |
| CYP2C8 substrate | 0.794 | CYP2C9 inhibitor | 0.372 |
| CYP2C9 substrate | 0.441 | CYP2D6 inhibitor | 0.52 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.97 |
| CYP3A4 inhibitor | 0.264 | CYP3A4 substrate | 0.968 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.87 | CL | 5.922 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.937 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.348 |
| FDAMDD | 0.394 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.815 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.135 | Respiratory Toxicity | 0.497 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.107 | IGC50 | 4.036 |
| LC50FM | 3.233 | LC50DM | -2.828 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.311 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.829 | NR-Aromatase | 0.027 |
| NR-ER | 0.648 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.281 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.595 | SR-HSE | 0.126 |
| SR-MMP | 0.183 | SR-p53 | 0.099 |
Similar covalent drugs
No similar covalent drugs found for this compound.