Compound information
- Natural Products
- ZC2703593
- Molecular Formula
- C26H29N3O2
- Molecular Weight
- 415.225977168 g/mol
- Structure
-
- IUPAC Name
- 4-benzhydryl-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C26H29N3O2/c1-31-24-14-12-21(13-15-24)20-27-26(30)29-18-16-28(17-19-29)25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,25H,16-20H2,1H3,(H,27,30)
- InChI Key
- GPXYQWBHRSNXSJ-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
- Source
- ZINC000017068437
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 4.106 |
| LogS | -3.814 | LogD | 4.306 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.971 | Pgp substrate | 0.987 |
| HIA | 0.97 | F20 % | 0.924 |
| F30 % | 0.278 | Caco-2 | -4.594 |
| MDCK | -4.87 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 98.676 |
| VD | 1.772 | Fu | 1.617 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.031 | CYP1A2 substrate | 0.83 |
| CYP2A6 substrate | 0.777 | CYP2B6 substrate | 0.766 |
| CYP2C19 inhibitor | 0.901 | CYP2C19 substrate | 0.813 |
| CYP2C8 substrate | 0.89 | CYP2C9 inhibitor | 0.984 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.983 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.578 |
| CYP3A4 inhibitor | 0.924 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.11 | CL | 5.595 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.986 | Hepatotoxicity | 0.305 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.28 |
| FDAMDD | 0.631 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.09 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.428 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.806 | IGC50 | 4.585 |
| LC50FM | -0.527 | LC50DM | -4.403 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.367 | NR-AR-LBD | 0.155 |
| NR-AhR | 0.104 | NR-Aromatase | 0.026 |
| NR-ER | 0.359 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.152 | SR-ARE | 0.796 |
| SR-ATAD5 | 0.337 | SR-HSE | 0.188 |
| SR-MMP | 0.149 | SR-p53 | 0.073 |
Similar covalent drugs
No similar covalent drugs found for this compound.