Compound information
- Natural Products
- ZC617871
- Molecular Formula
- C16H19N5O
- Molecular Weight
- 297.158960228 g/mol
- Structure
-
- IUPAC Name
- N-(2-pyridyl)-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H19N5O/c22-16(19-15-3-1-2-6-18-15)21-11-9-20(10-12-21)13-14-4-7-17-8-5-14/h1-8H,9-13H2,(H,18,19,22)
- InChI Key
- DYYMLYPIBTVLPE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccn1)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000048347821
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 0.901 |
| LogS | -1.656 | LogD | 1.463 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.155 | Pgp substrate | 0.925 |
| HIA | 0.707 | F20 % | 0.988 |
| F30 % | 0.945 | Caco-2 | -4.744 |
| MDCK | -4.99 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.575 | PPB | 44.572 |
| VD | 0.99 | Fu | 0.166 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.519 | CYP1A2 substrate | 0.704 |
| CYP2A6 substrate | 0.77 | CYP2B6 substrate | 0.747 |
| CYP2C19 inhibitor | 0.747 | CYP2C19 substrate | 0.732 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.917 |
| CYP2C9 substrate | 0.603 | CYP2D6 inhibitor | 0.943 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.897 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.759 | CL | 9.404 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.099 | Hepatotoxicity | 0.657 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.832 |
| FDAMDD | 0.469 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.085 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.372 | IGC50 | 2.033 |
| LC50FM | 0.542 | LC50DM | -3.9 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.308 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.73 | NR-Aromatase | 0.033 |
| NR-ER | 0.342 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.14 | SR-ARE | 0.79 |
| SR-ATAD5 | 0.37 | SR-HSE | 0.228 |
| SR-MMP | 0.014 | SR-p53 | 0.057 |
Similar covalent drugs
No similar covalent drugs found for this compound.