Compound information
- Natural Products
- ZC2892297
- Molecular Formula
- C25H27N3O
- Molecular Weight
- 385.215412484 g/mol
- Structure
-
- IUPAC Name
- 4-benzhydryl-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C25H27N3O/c1-20-10-8-9-15-23(20)26-25(29)28-18-16-27(17-19-28)24(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-15,24H,16-19H2,1H3,(H,26,29)
- InChI Key
- ORQYXDUTUKYROD-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
- Source
- ZINC000020653878
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 | 4.581 |
| LogS | -4.34 | LogD | 4.522 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.966 | Pgp substrate | 0.591 |
| HIA | 0.97 | F20 % | 0.955 |
| F30 % | 0.878 | Caco-2 | -4.641 |
| MDCK | -4.86 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.05 | PPB | 98.141 |
| VD | 1.462 | Fu | 1.683 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.031 | CYP1A2 substrate | 0.827 |
| CYP2A6 substrate | 0.878 | CYP2B6 substrate | 0.746 |
| CYP2C19 inhibitor | 0.686 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.825 | CYP2C9 inhibitor | 0.97 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.976 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.723 |
| CYP3A4 inhibitor | 0.438 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.202 | CL | 5.838 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.915 | Hepatotoxicity | 0.623 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.491 |
| FDAMDD | 0.422 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.038 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.702 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.742 | IGC50 | 4.485 |
| LC50FM | 2.58 | LC50DM | 0.224 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.362 | NR-AR-LBD | 0.15 |
| NR-AhR | 0.364 | NR-Aromatase | 0.023 |
| NR-ER | 0.335 | NR-ER-LBD | 0.349 |
| NR-PPAR-gamma | 0.231 | SR-ARE | 0.856 |
| SR-ATAD5 | 0.372 | SR-HSE | 0.2 |
| SR-MMP | 0.285 | SR-p53 | 0.114 |
Similar covalent drugs
No similar covalent drugs found for this compound.