Compound information
- Natural Products
- ZC1091394
- Molecular Formula
- C13H19N3O
- Molecular Weight
- 233.152812228 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)azocane-1-carboxamide
- InChI
- InChI=1S/C13H19N3O/c17-13(15-12-7-6-8-14-11-12)16-9-4-2-1-3-5-10-16/h6-8,11H,1-5,9-10H2,(H,15,17)
- InChI Key
- RKGJTPXKSQJHQW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCCCCCC1
- Source
- ZINC000009322790
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 2.727 |
| LogS | -2.355 | LogD | 2.04 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.044 |
| HIA | 0.967 | F20 % | 0.989 |
| F30 % | 0.066 | Caco-2 | -4.623 |
| MDCK | -5.353 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.564 | PPB | 59.034 |
| VD | 0.741 | Fu | 0.254 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.549 | CYP1A2 substrate | 0.561 |
| CYP2A6 substrate | 0.778 | CYP2B6 substrate | 0.741 |
| CYP2C19 inhibitor | 0.385 | CYP2C19 substrate | 0.677 |
| CYP2C8 substrate | 0.564 | CYP2C9 inhibitor | 0.264 |
| CYP2C9 substrate | 0.031 | CYP2D6 inhibitor | 0.094 |
| CYP2D6 substrate | 0.794 | CYP2E1 substrate | 0.981 |
| CYP3A4 inhibitor | 0.664 | CYP3A4 substrate | 0.792 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.772 | CL | 7.423 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.706 | Hepatotoxicity | 0.255 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.21 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.029 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.313 | Respiratory Toxicity | 0.866 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.261 | IGC50 | 3.507 |
| LC50FM | 3.807 | LC50DM | 3.752 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.189 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.741 | NR-Aromatase | 0.81 |
| NR-ER | 0.375 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.359 | SR-ARE | 0.787 |
| SR-ATAD5 | 0.522 | SR-HSE | 0.236 |
| SR-MMP | 0.821 | SR-p53 | 0.116 |
Similar covalent drugs
No similar covalent drugs found for this compound.