Compound information
- Natural Products
- ZC3660481
- Molecular Formula
- C30H29N3O
- Molecular Weight
- 447.231062548 g/mol
- Structure
-
- IUPAC Name
- 4-benzhydryl-N,N-diphenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C30H29N3O/c34-30(33(27-17-9-3-10-18-27)28-19-11-4-12-20-28)32-23-21-31(22-24-32)29(25-13-5-1-6-14-25)26-15-7-2-8-16-26/h1-20,29H,21-24H2
- InChI Key
- GQNVDUOOGWDWKO-UHFFFAOYSA-N
- SMILES
- O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)c1ccccc1
- Source
- ZINC000019862696
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 5 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.79 Å2 | LogP | 5.475 |
| LogS | -4.983 | LogD | 5.305 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.962 | Pgp substrate | 0.094 |
| HIA | 0.971 | F20 % | 0.96 |
| F30 % | 0.75 | Caco-2 | -4.638 |
| MDCK | -4.442 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 97.456 |
| VD | 1.493 | Fu | 2.515 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.758 |
| CYP2A6 substrate | 0.63 | CYP2B6 substrate | 0.665 |
| CYP2C19 inhibitor | 0.498 | CYP2C19 substrate | 0.662 |
| CYP2C8 substrate | 0.823 | CYP2C9 inhibitor | 0.968 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.699 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.654 |
| CYP3A4 inhibitor | 0.053 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.289 | CL | 6.56 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.966 | Hepatotoxicity | 0.835 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.399 |
| FDAMDD | 0.112 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.121 | Respiratory Toxicity | 0.961 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.104 | IGC50 | 5.09 |
| LC50FM | 2.469 | LC50DM | -1.005 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.299 | NR-AR-LBD | 0.178 |
| NR-AhR | 0.105 | NR-Aromatase | 0.047 |
| NR-ER | 0.497 | NR-ER-LBD | 0.49 |
| NR-PPAR-gamma | 0.222 | SR-ARE | 0.846 |
| SR-ATAD5 | 0.351 | SR-HSE | 0.473 |
| SR-MMP | 0.519 | SR-p53 | 0.197 |
Similar covalent drugs
No similar covalent drugs found for this compound.