Compound information
- Natural Products
- ZC853521
- Molecular Formula
- C16H22N4O2
- Molecular Weight
- 302.174275944 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(5-cyano-2-pyridyl)-1,4-diazepane-1-carboxylate
- InChI
- InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-8-4-7-19(9-10-20)14-6-5-13(11-17)12-18-14/h5-6,12H,4,7-10H2,1-3H3
- InChI Key
- UVEBEHOJOFYOIC-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCCN(c2ccc(C#N)cn2)CC1
- Source
- ZINC000020286886
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 69.46 Å2 | LogP | 2.908 |
| LogS | -3.724 | LogD | 3.177 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.382 | Pgp substrate | 0.186 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.961 | Caco-2 | -4.469 |
| MDCK | -4.752 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.951 | PPB | 76.688 |
| VD | 1.321 | Fu | 0.657 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.306 | CYP1A2 substrate | 0.466 |
| CYP2A6 substrate | 0.708 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.692 | CYP2C19 substrate | 0.751 |
| CYP2C8 substrate | 0.568 | CYP2C9 inhibitor | 0.197 |
| CYP2C9 substrate | 0.964 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.85 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.666 | CL | 6.783 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.908 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.308 | Rat Oral Acute Toxicity | 0.3 |
| FDAMDD | 0.679 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.41 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.086 | Respiratory Toxicity | 0.686 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.202 | IGC50 | 3.034 |
| LC50FM | 2.816 | LC50DM | 0.599 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.547 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.018 | NR-Aromatase | 0.077 |
| NR-ER | 0.283 | NR-ER-LBD | 0.387 |
| NR-PPAR-gamma | 0.143 | SR-ARE | 0.398 |
| SR-ATAD5 | 0.413 | SR-HSE | 0.09 |
| SR-MMP | 0.013 | SR-p53 | 0.165 |
Similar covalent drugs
No similar covalent drugs found for this compound.