Compound information
- Natural Products
- ZC2121882
- Molecular Formula
- C19H23N3O
- Molecular Weight
- 309.184112356 g/mol
- Structure
-
- IUPAC Name
- N-(2,3-dimethylphenyl)-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O/c1-15-7-6-10-18(16(15)2)20-19(23)22-13-11-21(12-14-22)17-8-4-3-5-9-17/h3-10H,11-14H2,1-2H3,(H,20,23)
- InChI Key
- UNMYMHDCRBVUMQ-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1C
- Source
- ZINC000006714603
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 | 3.765 |
| LogS | -4.532 | LogD | 3.529 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.932 | Pgp substrate | 0.848 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.953 | Caco-2 | -5.011 |
| MDCK | -4.787 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 98.235 |
| VD | 0.875 | Fu | 1.826 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.071 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.631 | CYP2B6 substrate | 0.631 |
| CYP2C19 inhibitor | 0.764 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.753 | CYP2C9 inhibitor | 0.307 |
| CYP2C9 substrate | 0.978 | CYP2D6 inhibitor | 0.21 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.957 |
| CYP3A4 inhibitor | 0.155 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.747 | CL | 5.266 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.347 | Hepatotoxicity | 0.764 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.575 |
| FDAMDD | 0.289 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.932 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.019 | Respiratory Toxicity | 0.751 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.166 | IGC50 | 4.039 |
| LC50FM | 3.359 | LC50DM | -1.447 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.421 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.804 | NR-Aromatase | 0.035 |
| NR-ER | 0.584 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.268 | SR-ARE | 0.856 |
| SR-ATAD5 | 0.561 | SR-HSE | 0.123 |
| SR-MMP | 0.099 | SR-p53 | 0.122 |
Similar covalent drugs
No similar covalent drugs found for this compound.