Compound information
- Natural Products
- ZC2595268
- Molecular Formula
- C23H24N4O
- Molecular Weight
- 372.195011388 g/mol
- Structure
-
- IUPAC Name
- N-(4-phenylphenyl)-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C23H24N4O/c28-23(25-22-8-6-21(7-9-22)20-4-2-1-3-5-20)27-16-14-26(15-17-27)18-19-10-12-24-13-11-19/h1-13H,14-18H2,(H,25,28)
- InChI Key
- GNBCWXMSTYYAQW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000048314681
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 3.488 |
| LogS | -4.088 | LogD | 3.723 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.553 | Pgp substrate | 0.882 |
| HIA | 0.97 | F20 % | 0.992 |
| F30 % | 0.963 | Caco-2 | -4.747 |
| MDCK | -5.067 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.033 | PPB | 82.809 |
| VD | 1.347 | Fu | 1.113 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.9 | CYP1A2 substrate | 0.736 |
| CYP2A6 substrate | 0.488 | CYP2B6 substrate | 0.694 |
| CYP2C19 inhibitor | 0.779 | CYP2C19 substrate | 0.594 |
| CYP2C8 substrate | 0.803 | CYP2C9 inhibitor | 0.944 |
| CYP2C9 substrate | 0.642 | CYP2D6 inhibitor | 0.978 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.875 |
| CYP3A4 inhibitor | 0.294 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.307 | CL | 10.273 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.971 | Hepatotoxicity | 0.84 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.839 |
| FDAMDD | 0.596 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.064 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.945 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.108 | IGC50 | 4.219 |
| LC50FM | 1.333 | LC50DM | -5.242 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.439 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.872 | NR-Aromatase | 0.158 |
| NR-ER | 0.559 | NR-ER-LBD | 0.533 |
| NR-PPAR-gamma | 0.332 | SR-ARE | 0.914 |
| SR-ATAD5 | 0.642 | SR-HSE | 0.289 |
| SR-MMP | 0.104 | SR-p53 | 0.327 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.