| IPAD-DB ID | D01229 |
| Name | AICA Ribonucleotide |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 9 H 1 5 N 4 O 8 P |
| Molecular Weight | 338.21 |
| IUPAC Name | [(2R,3S,4R,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate |
| InChI | InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 |
| InChIKey | NOTGFIUVDGNKRI-UUOKFMHZSA-N |
| Canonical SMILES | C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N |
| PubChem CID | 65110 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 338.21 |
| Hac(Computed by SwissADME) | 22 |
| Volume(Computed by ADMETlab 2.0) | 273.334 |
| Density(Computed by ADMETlab 2.0) | 1.237 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 5 |
| nHet(Computed by ADMETlab 2.0) | 13 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 13 |
| Flexibility(Computed by ADMETlab 2.0) | 0.385 |
| Stero Centers(Computed by ADMETlab 2.0) | 4 |
| LogS(Computed by ADMETlab 2.0) | -1.994 |
| LogD(Computed by ADMETlab 2.0) | -0.955 |
| logP(Computed by ADMETlab 2.0) | -2.89 |
| TPSA(Computed by SwissADME) | 213.19 |
| Hbond Acceptor(Computed by SwissADME) | 9 |
| Hbond Donor(Computed by SwissADME) | 6 |
| Rotatable Bonds(Computed by SwissADME) | 5 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -11.08 |
| Lipinski(Computed by SwissADME) | 2 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 3 |
| Bioavailability Score(Computed by SwissADME) | 0.11 |