Compound information
- Natural Products
- ZC805423
- Molecular Formula
- C16H18N4O
- Molecular Weight
- 282.148061196 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-(4-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18N4O/c21-16(18-14-4-2-1-3-5-14)20-12-10-19(11-13-20)15-6-8-17-9-7-15/h1-9H,10-13H2,(H,18,21)
- InChI Key
- CUHHVTMPOPPCEK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2ccncc2)CC1
- Source
- ZINC000019141856
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 | 1.857 |
| LogS | -2.952 | LogD | 2.394 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.457 | Pgp substrate | 0.189 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.95 | Caco-2 | -4.826 |
| MDCK | -4.956 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.024 | PPB | 87.678 |
| VD | 0.673 | Fu | 0.726 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.775 | CYP1A2 substrate | 0.666 |
| CYP2A6 substrate | 0.573 | CYP2B6 substrate | 0.641 |
| CYP2C19 inhibitor | 0.824 | CYP2C19 substrate | 0.683 |
| CYP2C8 substrate | 0.649 | CYP2C9 inhibitor | 0.81 |
| CYP2C9 substrate | 0.194 | CYP2D6 inhibitor | 0.651 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.958 |
| CYP3A4 inhibitor | 0.22 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.901 | CL | 6.103 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.811 | Hepatotoxicity | 0.911 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.797 |
| FDAMDD | 0.258 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.71 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.139 | Respiratory Toxicity | 0.968 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.199 | IGC50 | 2.843 |
| LC50FM | 0.294 | LC50DM | -5.095 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.335 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.879 | NR-Aromatase | 0.041 |
| NR-ER | 0.693 | NR-ER-LBD | 0.345 |
| NR-PPAR-gamma | 0.239 | SR-ARE | 0.872 |
| SR-ATAD5 | 0.702 | SR-HSE | 0.202 |
| SR-MMP | 0.066 | SR-p53 | 0.21 |
Similar covalent drugs
No similar covalent drugs found for this compound.