Compound information
- Natural Products
- ZC1104202
- Molecular Formula
- C15H24N4O3
- Molecular Weight
- 308.184840628 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
- InChI
- InChI=1S/C15H24N4O3/c1-12-10-16-19(11-12)13(20)17-6-5-7-18(9-8-17)14(21)22-15(2,3)4/h10-11H,5-9H2,1-4H3
- InChI Key
- CXPKONGEDQYMCW-UHFFFAOYSA-N
- SMILES
- Cc1cnn(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1
- Source
- ZINC000257354883
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 67.67 Å2 | LogP | 2.083 |
| LogS | -1.594 | LogD | 2.514 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.868 | Pgp substrate | 0.029 |
| HIA | 0.971 | F20 % | 0.015 |
| F30 % | 0.597 | Caco-2 | -4.408 |
| MDCK | -4.915 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.923 | PPB | 67.214 |
| VD | 1.035 | Fu | 0.605 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.012 | CYP1A2 substrate | 0.593 |
| CYP2A6 substrate | 0.634 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.449 | CYP2C19 substrate | 0.754 |
| CYP2C8 substrate | 0.506 | CYP2C9 inhibitor | 0.017 |
| CYP2C9 substrate | 0.916 | CYP2D6 inhibitor | 0.119 |
| CYP2D6 substrate | 0.929 | CYP2E1 substrate | 0.931 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.757 | CL | 5.441 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.108 | Hepatotoxicity | 0.962 |
| Mutagenicity | 0.399 | Rat Oral Acute Toxicity | 0.597 |
| FDAMDD | 0.106 | Skin Sensitization | 0.072 |
| Carcinogenicity | 0.996 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.576 | IGC50 | 2.114 |
| LC50FM | 1.63 | LC50DM | -0.385 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.418 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.048 | NR-Aromatase | 0.039 |
| NR-ER | 0.217 | NR-ER-LBD | 0.369 |
| NR-PPAR-gamma | 0.129 | SR-ARE | 0.654 |
| SR-ATAD5 | 0.251 | SR-HSE | 0.113 |
| SR-MMP | 0.007 | SR-p53 | 0.016 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.