Compound information
- Natural Products
- ZC2209214
- Molecular Formula
- C23H29N3O
- Molecular Weight
- 363.231062548 g/mol
- Structure
-
- IUPAC Name
- (4-benzhydrylpiperazin-1-yl)-(1-piperidyl)methanone
- InChI
- InChI=1S/C23H29N3O/c27-23(25-14-8-3-9-15-25)26-18-16-24(17-19-26)22(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-13,22H,3,8-9,14-19H2
- InChI Key
- SUGUDTJGQZLJCX-UHFFFAOYSA-N
- SMILES
- O=C(N1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
- Source
- ZINC000019939292
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.79 Å2 | LogP | 3.919 |
| LogS | -3.349 | LogD | 3.89 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.119 | Pgp substrate | 0.153 |
| HIA | 0.973 | F20 % | 0.067 |
| F30 % | 0.017 | Caco-2 | -4.517 |
| MDCK | -4.877 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.702 | PPB | 95.052 |
| VD | 1.816 | Fu | 1.29 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.715 |
| CYP2A6 substrate | 0.891 | CYP2B6 substrate | 0.796 |
| CYP2C19 inhibitor | 0.626 | CYP2C19 substrate | 0.809 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.907 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.915 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.691 |
| CYP3A4 inhibitor | 0.372 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.107 | CL | 4.451 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.878 | Hepatotoxicity | 0.648 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.7 |
| FDAMDD | 0.591 | Skin Sensitization | 0.945 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.153 | Respiratory Toxicity | 0.783 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.539 | IGC50 | 3.691 |
| LC50FM | -1.406 | LC50DM | -2.85 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.393 | NR-AR-LBD | 0.172 |
| NR-AhR | 0.086 | NR-Aromatase | 0.032 |
| NR-ER | 0.321 | NR-ER-LBD | 0.349 |
| NR-PPAR-gamma | 0.163 | SR-ARE | 0.817 |
| SR-ATAD5 | 0.307 | SR-HSE | 0.425 |
| SR-MMP | 0.03 | SR-p53 | 0.1 |
Similar covalent drugs
No similar covalent drugs found for this compound.