Compound information
- Natural Products
- ZC503118
- Molecular Formula
- C18H22N4O2
- Molecular Weight
- 326.174275944 g/mol
- Structure
-
- IUPAC Name
- 4-[(2R)-2-hydroxy-2-phenyl-ethyl]-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H22N4O2/c23-17(15-5-2-1-3-6-15)14-21-9-11-22(12-10-21)18(24)20-16-7-4-8-19-13-16/h1-8,13,17,23H,9-12,14H2,(H,20,24)/t17-/m0/s1
- InChI Key
- YRULJUVUGCFTBL-KRWDZBQOSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(C[C@H](O)c2ccccc2)CC1
- Source
- ZINC000071893620
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 68.7 Å2 | LogP | 1.089 |
| LogS | -2.191 | LogD | 1.352 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.34 | Pgp substrate | 0.989 |
| HIA | 0.887 | F20 % | 0.926 |
| F30 % | 0.486 | Caco-2 | -5.366 |
| MDCK | -5.423 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.491 | PPB | 53.458 |
| VD | 0.971 | Fu | 0.479 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.112 | CYP1A2 substrate | 0.615 |
| CYP2A6 substrate | 0.813 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.17 | CYP2C19 substrate | 0.706 |
| CYP2C8 substrate | 0.646 | CYP2C9 inhibitor | 0.401 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.434 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.986 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.774 | CL | 8.697 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.307 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.675 |
| FDAMDD | 0.469 | Skin Sensitization | 0.95 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.114 | Respiratory Toxicity | 0.94 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.075 | IGC50 | 2.388 |
| LC50FM | 1.715 | LC50DM | -3.416 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.398 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.541 | NR-Aromatase | 0.018 |
| NR-ER | 0.311 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.167 | SR-ARE | 0.121 |
| SR-ATAD5 | 0.357 | SR-HSE | 0.149 |
| SR-MMP | 0.013 | SR-p53 | 0.067 |
Similar covalent drugs
No similar covalent drugs found for this compound.