| IPAD-DB ID | D01028 |
| Name | 7,8-dihydrobiopterin |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 9 H 1 3 N 5 O 3 |
| Molecular Weight | 239.23 |
| IUPAC Name | 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-3H-pteridin-4-one |
| InChI | InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1 |
| InChIKey | FEMXZDUTFRTWPE-DZSWIPIPSA-N |
| Canonical SMILES | CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O |
| PubChem CID | 135398687 |
| 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) | 239.23 |
| Hac(Computed by SwissADME) | 17 |
| Volume(Computed by ADMETlab 2.0) | 217.916 |
| Density(Computed by ADMETlab 2.0) | 1.097 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 2 |
| nHet(Computed by ADMETlab 2.0) | 8 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 14 |
| Flexibility(Computed by ADMETlab 2.0) | 0.143 |
| Stero Centers(Computed by ADMETlab 2.0) | 2 |
| LogS(Computed by ADMETlab 2.0) | -2.546 |
| LogD(Computed by ADMETlab 2.0) | -1.188 |
| logP(Computed by ADMETlab 2.0) | -2.121 |
| TPSA(Computed by SwissADME) | 136.62 |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 5 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| 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) | -9.33 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |