Compound information
- Natural Products
- ZC1720823
- Molecular Formula
- C18H21N3O
- Molecular Weight
- 295.168462292 g/mol
- Structure
-
- IUPAC Name
- 4-phenyl-N-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21N3O/c1-15-7-9-16(10-8-15)19-18(22)21-13-11-20(12-14-21)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,19,22)
- InChI Key
- LWUBNVZXNNYSRO-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1
- Source
- ZINC000002436843
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 | 3.614 |
| LogS | -4.379 | LogD | 3.551 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.968 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.948 | Caco-2 | -4.807 |
| MDCK | -4.769 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 96.559 |
| VD | 0.729 | Fu | 1.619 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.048 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.586 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.751 | CYP2C19 substrate | 0.785 |
| CYP2C8 substrate | 0.751 | CYP2C9 inhibitor | 0.552 |
| CYP2C9 substrate | 0.777 | CYP2D6 inhibitor | 0.154 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.948 |
| CYP3A4 inhibitor | 0.119 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.792 | CL | 5.96 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.834 | Hepatotoxicity | 0.909 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.417 |
| FDAMDD | 0.357 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.912 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.148 | Respiratory Toxicity | 0.329 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.135 | IGC50 | 4.045 |
| LC50FM | 2.211 | LC50DM | -4.57 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.327 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.86 | NR-Aromatase | 0.03 |
| NR-ER | 0.679 | NR-ER-LBD | 0.36 |
| NR-PPAR-gamma | 0.29 | SR-ARE | 0.875 |
| SR-ATAD5 | 0.626 | SR-HSE | 0.13 |
| SR-MMP | 0.287 | SR-p53 | 0.32 |
Similar covalent drugs
No similar covalent drugs found for this compound.