Compound information
- Natural Products
- ZC502243
- Molecular Formula
- C18H22N4O2
- Molecular Weight
- 326.174275944 g/mol
- Structure
-
- IUPAC Name
- 4-[(2S)-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-/m1/s1
- InChI Key
- YRULJUVUGCFTBL-QGZVFWFLSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(C[C@@H](O)c2ccccc2)CC1
- Source
- ZINC000071893619
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 | 1.167 |
| LogS | -1.74 | LogD | 1.737 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.158 | Pgp substrate | 0.989 |
| HIA | 0.661 | F20 % | 0.826 |
| F30 % | 0.13 | Caco-2 | -5.286 |
| MDCK | -5.512 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.976 | PPB | 49.106 |
| VD | 0.986 | Fu | 0.448 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.145 | CYP1A2 substrate | 0.627 |
| CYP2A6 substrate | 0.856 | CYP2B6 substrate | 0.717 |
| CYP2C19 inhibitor | 0.085 | CYP2C19 substrate | 0.777 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.052 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.408 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.982 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.691 | CL | 10.116 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.425 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.702 |
| FDAMDD | 0.469 | Skin Sensitization | 0.891 |
| Carcinogenicity | 0.043 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.141 | Respiratory Toxicity | 0.93 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.1 | IGC50 | 2.147 |
| LC50FM | 1.261 | LC50DM | -4.613 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.361 | NR-AR-LBD | 0.186 |
| NR-AhR | 0.53 | NR-Aromatase | 0.018 |
| NR-ER | 0.316 | NR-ER-LBD | 0.308 |
| NR-PPAR-gamma | 0.174 | SR-ARE | 0.14 |
| SR-ATAD5 | 0.407 | SR-HSE | 0.126 |
| SR-MMP | 0.018 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.