Compound information
- Natural Products
- ZC683003
- Molecular Formula
- C13H17IN6O2
- Molecular Weight
- 416.045771784 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 3-(4-amino-3-iodo-pyrazolo[3,4-d]pyrimidin-1-yl)azetidine-1-carboxylate
- InChI
- InChI=1S/C13H17IN6O2/c1-13(2,3)22-12(21)19-4-7(5-19)20-11-8(9(14)18-20)10(15)16-6-17-11/h6-7H,4-5H2,1-3H3,(H2,15,16,17)
- InChI Key
- FJVXFVCBMHGHCE-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CC(n2nc(I)c3c(N)ncnc32)C1
- Source
- ZINC000144932868
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 99.16 Å2 | LogP | 2.216 |
| LogS | -3.318 | LogD | 2.65 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.092 |
| HIA | 0.962 | F20 % | 0.985 |
| F30 % | 0.588 | Caco-2 | -4.802 |
| MDCK | -4.698 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.269 | PPB | 86.635 |
| VD | 1.211 | Fu | 0.345 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.548 |
| CYP2A6 substrate | 0.389 | CYP2B6 substrate | 0.369 |
| CYP2C19 inhibitor | 0.452 | CYP2C19 substrate | 0.426 |
| CYP2C8 substrate | 0.282 | CYP2C9 inhibitor | 0.042 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.197 | CYP2E1 substrate | 0.17 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.373 | CL | 7.628 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.253 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.268 | Rat Oral Acute Toxicity | 0.78 |
| FDAMDD | 0.322 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.991 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.743 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.969 | IGC50 | 3.73 |
| LC50FM | -1.55 | LC50DM | 3.088 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.452 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.824 | NR-Aromatase | 0.024 |
| NR-ER | 0.291 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.192 | SR-ARE | 0.833 |
| SR-ATAD5 | 0.342 | SR-HSE | 0.066 |
| SR-MMP | 0.007 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.