Compound information
- Natural Products
- ZC1282492
- Molecular Formula
- C15H28N2O4
- Molecular Weight
- 300.204907376 g/mol
- Structure
-
- IUPAC Name
- ditert-butyl 1,4-diazepane-1,4-dicarboxylate
- InChI
- InChI=1S/C15H28N2O4/c1-14(2,3)20-12(18)16-8-7-9-17(11-10-16)13(19)21-15(4,5)6/h7-11H2,1-6H3
- InChI Key
- YENPYEPLMXORII-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CC1
- Source
- ZINC000006743239
Warheads
- Carbamate
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 59.08 Å2 | LogP | 2.967 |
| LogS | -3.203 | LogD | 3.418 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.008 |
| HIA | 0.958 | F20 % | 0.033 |
| F30 % | 0.787 | Caco-2 | -4.371 |
| MDCK | -4.718 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.976 | PPB | 66.308 |
| VD | 1.62 | Fu | 0.729 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.036 | CYP1A2 substrate | 0.384 |
| CYP2A6 substrate | 0.652 | CYP2B6 substrate | 0.547 |
| CYP2C19 inhibitor | 0.52 | CYP2C19 substrate | 0.474 |
| CYP2C8 substrate | 0.351 | CYP2C9 inhibitor | 0.055 |
| CYP2C9 substrate | 0.461 | CYP2D6 inhibitor | 0.657 |
| CYP2D6 substrate | 0.4 | CYP2E1 substrate | 0.84 |
| CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.656 | CL | 5.316 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.25 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.863 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.039 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.83 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.032 | Respiratory Toxicity | 0.254 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.441 | IGC50 | 2.678 |
| LC50FM | 2.793 | LC50DM | 3.763 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.313 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.004 | NR-Aromatase | 0.03 |
| NR-ER | 0.257 | NR-ER-LBD | 0.486 |
| NR-PPAR-gamma | 0.128 | SR-ARE | 0.646 |
| SR-ATAD5 | 0.239 | SR-HSE | 0.114 |
| SR-MMP | 0.005 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.