Compound information
- Natural Products
- ZC634450
- Molecular Formula
- C13H18N4O2
- Molecular Weight
- 262.142975816 g/mol
- Structure
-
- IUPAC Name
- 4-acetyl-N-(3-pyridyl)-1,4-diazepane-1-carboxamide
- InChI
- InChI=1S/C13H18N4O2/c1-11(18)16-6-3-7-17(9-8-16)13(19)15-12-4-2-5-14-10-12/h2,4-5,10H,3,6-9H2,1H3,(H,15,19)
- InChI Key
- IKVCTUZNZWOYKQ-UHFFFAOYSA-N
- SMILES
- CC(=O)N1CCCN(C(=O)Nc2cccnc2)CC1
- Source
- ZINC000065565425
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 0.044 |
| LogS | -0.367 | LogD | 0.218 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.166 |
| HIA | 0.926 | F20 % | 0.986 |
| F30 % | 0.51 | Caco-2 | -4.75 |
| MDCK | -5.297 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.854 | PPB | 41.487 |
| VD | 0.715 | Fu | 0.149 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.02 | CYP1A2 substrate | 0.661 |
| CYP2A6 substrate | 0.838 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.079 | CYP2C19 substrate | 0.711 |
| CYP2C8 substrate | 0.666 | CYP2C9 inhibitor | 0.041 |
| CYP2C9 substrate | 0.325 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.94 | CYP2E1 substrate | 0.82 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.882 | CL | 4.573 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.032 | Hepatotoxicity | 0.434 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.406 |
| FDAMDD | 0.229 | Skin Sensitization | 0.854 |
| Carcinogenicity | 0.155 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.051 | Respiratory Toxicity | 0.02 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.096 | IGC50 | 1.553 |
| LC50FM | -3.329 | LC50DM | -3.772 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.254 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.395 | NR-Aromatase | 0.021 |
| NR-ER | 0.334 | NR-ER-LBD | 0.287 |
| NR-PPAR-gamma | 0.149 | SR-ARE | 0.38 |
| SR-ATAD5 | 0.394 | SR-HSE | 0.11 |
| SR-MMP | 0.008 | SR-p53 | 0.028 |
Similar covalent drugs
No similar covalent drugs found for this compound.