Drug Information

Drug ID:  NPD9645
Drug Name:  Sapropterin
Molecular Formula:  C9H15N5O3
Canonical SMILES:  CC(C(C1CNc2c(N1)c(O)nc(=N)[nH]2)O)O
Standard InCHI:  InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)
Standard InCHIKey:  FNKQXYHWGSIFBK-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD9645

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC242077
Intermediate Similarity 0.7436 NPC323762
Remote Similarity 0.6429 NPC216278
Remote Similarity 0.6098 NPC148178
Remote Similarity 0.6 NPC204709
Remote Similarity 0.5981 NPC62845
Remote Similarity 0.5981 NPC92874
Remote Similarity 0.5981 NPC166242
Remote Similarity 0.5981 NPC322449
Remote Similarity 0.5981 NPC189854
Remote Similarity 0.5926 NPC10897
Remote Similarity 0.5926 NPC325900
Remote Similarity 0.5888 NPC314398
Remote Similarity 0.5888 NPC239705
Remote Similarity 0.5888 NPC314413
Remote Similarity 0.5765 NPC41429
Remote Similarity 0.5758 NPC328806
Remote Similarity 0.5732 NPC290106
Remote Similarity 0.5732 NPC193593
Remote Similarity 0.5732 NPC143809
Remote Similarity 0.5732 NPC76726
Remote Similarity 0.5699 NPC202075
Remote Similarity 0.5657 NPC210456
Remote Similarity 0.5657 NPC190334
Remote Similarity 0.5657 NPC163352
Remote Similarity 0.5657 NPC62927

Drug Structure

External Identifiers

TTD   DNC000425
DrugBank   DB00360
ChEMBL   CHEMBL1201774
IUPHAR/BPS  
PharmaGKB   PA161990676
KEGG Drug   D08505
PubChem CID  
ChEBI   59560
CAS Number  62989-33-7

Drug Properties

Molecular Weight  241.12
ALogP  -2.5054
MLogP  1.57
XLogP  0.456
HDA  8
HBD  7
Rotatable Bonds  6
TPSA  132.99
RO5 Violation  1