Compound information
- Natural Products
- ZC2892295
- Molecular Formula
- C25H27N3O
- Molecular Weight
- 385.215412484 g/mol
- Structure
-
- IUPAC Name
- 4-benzhydryl-N-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C25H27N3O/c1-20-12-14-23(15-13-20)26-25(29)28-18-16-27(17-19-28)24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24H,16-19H2,1H3,(H,26,29)
- InChI Key
- NNVWIVSGXBUMSV-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
- Source
- ZINC000020100593
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.841 |
| LogS | -4.467 | LogD | 4.698 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.935 |
| HIA | 0.97 | F20 % | 0.983 |
| F30 % | 0.912 | Caco-2 | -4.779 |
| MDCK | -4.712 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 98.003 |
| VD | 1.279 | Fu | 1.748 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.022 | CYP1A2 substrate | 0.839 |
| CYP2A6 substrate | 0.86 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.749 | CYP2C19 substrate | 0.809 |
| CYP2C8 substrate | 0.886 | CYP2C9 inhibitor | 0.965 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.978 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.694 |
| CYP3A4 inhibitor | 0.27 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.159 | CL | 6.617 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.986 | Hepatotoxicity | 0.529 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.386 |
| FDAMDD | 0.556 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.046 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.555 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.567 | IGC50 | 4.535 |
| LC50FM | 1.706 | LC50DM | -1.38 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.373 | NR-AR-LBD | 0.16 |
| NR-AhR | 0.629 | NR-Aromatase | 0.03 |
| NR-ER | 0.376 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.243 | SR-ARE | 0.871 |
| SR-ATAD5 | 0.408 | SR-HSE | 0.19 |
| SR-MMP | 0.703 | SR-p53 | 0.197 |
Similar covalent drugs
No similar covalent drugs found for this compound.