Compound information
- Natural Products
- ZC795103
- Molecular Formula
- C16H18N4O
- Molecular Weight
- 282.148061196 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-(2-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18N4O/c21-16(18-14-6-2-1-3-7-14)20-12-10-19(11-13-20)15-8-4-5-9-17-15/h1-9H,10-13H2,(H,18,21)
- InChI Key
- CCEBZZZONAXMFM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2ccccn2)CC1
- Source
- ZINC000018175158
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.515 |
| LogS | -3.601 | LogD | 2.671 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.09 | Pgp substrate | 0.661 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.926 | Caco-2 | -4.725 |
| MDCK | -4.909 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.024 | PPB | 89.23 |
| VD | 0.627 | Fu | 1.228 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.965 | CYP1A2 substrate | 0.658 |
| CYP2A6 substrate | 0.577 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.789 | CYP2C19 substrate | 0.662 |
| CYP2C8 substrate | 0.649 | CYP2C9 inhibitor | 0.715 |
| CYP2C9 substrate | 0.293 | CYP2D6 inhibitor | 0.3 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.962 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.849 | CL | 4.371 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.591 | Hepatotoxicity | 0.761 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.746 |
| FDAMDD | 0.183 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.792 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.12 | Respiratory Toxicity | 0.93 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.003 | IGC50 | 2.984 |
| LC50FM | 1.638 | LC50DM | -4.822 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.354 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.777 | NR-Aromatase | 0.027 |
| NR-ER | 0.637 | NR-ER-LBD | 0.302 |
| NR-PPAR-gamma | 0.253 | SR-ARE | 0.841 |
| SR-ATAD5 | 0.623 | SR-HSE | 0.152 |
| SR-MMP | 0.121 | SR-p53 | 0.127 |
Similar covalent drugs
No similar covalent drugs found for this compound.