Compound information
- Natural Products
- ZC2121070
- Molecular Formula
- C19H23N3O
- Molecular Weight
- 309.184112356 g/mol
- Structure
-
- IUPAC Name
- 4-(2,5-dimethylphenyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O/c1-15-8-9-16(2)18(14-15)21-10-12-22(13-11-21)19(23)20-17-6-4-3-5-7-17/h3-9,14H,10-13H2,1-2H3,(H,20,23)
- InChI Key
- WIPNYOQUZDMCBX-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C)c(N2CCN(C(=O)Nc3ccccc3)CC2)c1
- Source
- ZINC000000413838
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | 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 | 4.03 |
| LogS | -5.024 | LogD | 3.987 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.983 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.978 | Caco-2 | -4.765 |
| MDCK | -4.83 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 98.363 |
| VD | 0.826 | Fu | 1.631 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.04 | CYP1A2 substrate | 0.823 |
| CYP2A6 substrate | 0.726 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.878 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.85 | CYP2C9 inhibitor | 0.581 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.279 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.984 |
| CYP3A4 inhibitor | 0.283 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.662 | CL | 4.706 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.82 | Hepatotoxicity | 0.901 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.286 |
| FDAMDD | 0.489 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.968 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.044 | Respiratory Toxicity | 0.123 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.29 | IGC50 | 3.972 |
| LC50FM | 3.177 | LC50DM | -3.569 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.419 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.778 | NR-Aromatase | 0.062 |
| NR-ER | 0.54 | NR-ER-LBD | 0.323 |
| NR-PPAR-gamma | 0.273 | SR-ARE | 0.84 |
| SR-ATAD5 | 0.528 | SR-HSE | 0.123 |
| SR-MMP | 0.109 | SR-p53 | 0.118 |
Similar covalent drugs
No similar covalent drugs found for this compound.