Compound information
- Natural Products
- ZC277481
- Molecular Formula
- C12H19N3O2
- Molecular Weight
- 237.147726848 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxylate
- InChI
- InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-6-4-10-13-5-7-14(10)8-9-15/h5,7H,4,6,8-9H2,1-3H3
- InChI Key
- UUEGIWZUYCIAPL-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCc2nccn2CC1
- Source
- ZINC000091304676
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 47.36 Å2 | LogP | 1.112 |
| LogS | -0.893 | LogD | 2.016 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.411 | Pgp substrate | 0.447 |
| HIA | 0.955 | F20 % | 0.971 |
| F30 % | 0.95 | Caco-2 | -4.681 |
| MDCK | -4.775 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.98 | PPB | 48.808 |
| VD | 1.295 | Fu | 0.28 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.387 |
| CYP2A6 substrate | 0.523 | CYP2B6 substrate | 0.538 |
| CYP2C19 inhibitor | 0.294 | CYP2C19 substrate | 0.623 |
| CYP2C8 substrate | 0.449 | CYP2C9 inhibitor | 0.072 |
| CYP2C9 substrate | 0.695 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.668 | CYP2E1 substrate | 0.254 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.661 | CL | 7.169 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.2 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.306 | Rat Oral Acute Toxicity | 0.72 |
| FDAMDD | 0.641 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.959 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.679 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.894 | IGC50 | 2.365 |
| LC50FM | 2.316 | LC50DM | 2.787 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.41 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.212 | NR-Aromatase | 0.025 |
| NR-ER | 0.2 | NR-ER-LBD | 0.335 |
| NR-PPAR-gamma | 0.13 | SR-ARE | 0.268 |
| SR-ATAD5 | 0.306 | SR-HSE | 0.189 |
| SR-MMP | 0.008 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.