Compound information
- Natural Products
- ZC1676912
- Molecular Formula
- C18H20N4O3
- Molecular Weight
- 340.1535405 g/mol
- Structure
-
- IUPAC Name
- N-(4-nitrophenyl)-4-(3-pyridylmethyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C18H20N4O3/c23-18(20-16-3-5-17(6-4-16)22(24)25)21-10-7-14(8-11-21)12-15-2-1-9-19-13-15/h1-6,9,13-14H,7-8,10-12H2,(H,20,23)
- InChI Key
- UHAGZSSHZGOICI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCC(Cc2cccnc2)CC1
- Source
- ZINC000328586970
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 88.37 Å2 | LogP | 3.098 |
| LogS | -3.748 | LogD | 3.113 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.314 |
| HIA | 0.97 | F20 % | 0.994 |
| F30 % | 0.93 | Caco-2 | -4.895 |
| MDCK | -5.213 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.124 | PPB | 77.377 |
| VD | 0.784 | Fu | 0.95 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.348 | CYP1A2 substrate | 0.796 |
| CYP2A6 substrate | 0.856 | CYP2B6 substrate | 0.595 |
| CYP2C19 inhibitor | 0.842 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.779 | CYP2C9 inhibitor | 0.688 |
| CYP2C9 substrate | 0.812 | CYP2D6 inhibitor | 0.676 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.751 |
| CYP3A4 inhibitor | 0.675 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.453 | CL | 6.665 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.861 | Hepatotoxicity | 0.942 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.258 |
| FDAMDD | 0.669 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.569 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.086 | Respiratory Toxicity | 0.934 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.595 | IGC50 | 3.504 |
| LC50FM | 3.265 | LC50DM | 3.037 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.315 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.847 | NR-Aromatase | 0.868 |
| NR-ER | 0.504 | NR-ER-LBD | 0.464 |
| NR-PPAR-gamma | 0.374 | SR-ARE | 0.831 |
| SR-ATAD5 | 0.602 | SR-HSE | 0.518 |
| SR-MMP | 0.943 | SR-p53 | 0.595 |
Similar covalent drugs
No similar covalent drugs found for this compound.