Compound information
- Natural Products
- ZC1647102
- Molecular Formula
- C13H17N3O3
- Molecular Weight
- 263.126991404 g/mol
- Structure
-
- IUPAC Name
- N-(4-nitrophenyl)azepane-1-carboxamide
- InChI
- InChI=1S/C13H17N3O3/c17-13(15-9-3-1-2-4-10-15)14-11-5-7-12(8-6-11)16(18)19/h5-8H,1-4,9-10H2,(H,14,17)
- InChI Key
- YYOHHSLXMDWRGO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCCCC1
- Source
- ZINC000005060746
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.48 Å2 | LogP | 3.126 |
| LogS | -4.205 | LogD | 2.85 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.151 |
| HIA | 0.973 | F20 % | 0.974 |
| F30 % | 0.169 | Caco-2 | -4.737 |
| MDCK | -5.11 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.198 | PPB | 69.413 |
| VD | 0.747 | Fu | 0.573 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.706 | CYP1A2 substrate | 0.737 |
| CYP2A6 substrate | 0.833 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.574 | CYP2C19 substrate | 0.858 |
| CYP2C8 substrate | 0.744 | CYP2C9 inhibitor | 0.171 |
| CYP2C9 substrate | 0.485 | CYP2D6 inhibitor | 0.12 |
| CYP2D6 substrate | 0.83 | CYP2E1 substrate | 0.874 |
| CYP3A4 inhibitor | 0.174 | CYP3A4 substrate | 0.953 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.432 | CL | 4.342 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.814 | Hepatotoxicity | 0.891 |
| Mutagenicity | 0.906 | Rat Oral Acute Toxicity | 0.109 |
| FDAMDD | 0.224 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.827 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.715 | Respiratory Toxicity | 0.912 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.35 | IGC50 | 4.065 |
| LC50FM | 4.557 | LC50DM | 4.1 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.372 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.884 | NR-Aromatase | 0.638 |
| NR-ER | 0.596 | NR-ER-LBD | 0.48 |
| NR-PPAR-gamma | 0.467 | SR-ARE | 0.843 |
| SR-ATAD5 | 0.596 | SR-HSE | 0.215 |
| SR-MMP | 0.939 | SR-p53 | 0.683 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.