Drug Information

Drug ID:  NPD76
Drug Name:  Aminophylline
Molecular Formula:  2C7H8N4O2.C2H8N2
Canonical SMILES:  Cn1c(=O)n(C)c2c(c1=O)nc[nH]2.Cn1c(=O)n(C)c2c(c1=O)nc[nH]2.NCCN
Standard InCHI:  InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2
Standard InCHIKey:  FQPFAHBPWDRTLU-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD76

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 NPC252603
High Similarity 0.9633 NPC148385
High Similarity 0.9204 NPC158847
High Similarity 0.9115 NPC278549
High Similarity 0.9099 NPC256849
High Similarity 0.8636 NPC476099
High Similarity 0.8596 NPC303899
High Similarity 0.8522 NPC199790
Intermediate Similarity 0.8421 NPC47936
Intermediate Similarity 0.8347 NPC109322
Intermediate Similarity 0.8279 NPC180493
Intermediate Similarity 0.8087 NPC75131
Intermediate Similarity 0.7982 NPC476562
Intermediate Similarity 0.7807 NPC476561
Intermediate Similarity 0.7377 NPC41958
Intermediate Similarity 0.7174 NPC226184
Intermediate Similarity 0.7174 NPC76544
Intermediate Similarity 0.7174 NPC167285
Intermediate Similarity 0.7103 NPC321052
Intermediate Similarity 0.7083 NPC18335
Intermediate Similarity 0.7015 NPC246193
Remote Similarity 0.6935 NPC312187
Remote Similarity 0.6935 NPC4837
Remote Similarity 0.6752 NPC51000
Remote Similarity 0.675 NPC293163
Remote Similarity 0.6748 NPC119133
Remote Similarity 0.6721 NPC59314
Remote Similarity 0.6694 NPC87981
Remote Similarity 0.6694 NPC174114
Remote Similarity 0.6532 NPC476564
Remote Similarity 0.6489 NPC189314
Remote Similarity 0.6489 NPC68938
Remote Similarity 0.6452 NPC10466
Remote Similarity 0.6429 NPC57279
Remote Similarity 0.6403 NPC287876
Remote Similarity 0.6385 NPC313547
Remote Similarity 0.6331 NPC14330
Remote Similarity 0.6281 NPC9639
Remote Similarity 0.622 NPC155498
Remote Similarity 0.6187 NPC144223
Remote Similarity 0.6184 NPC326694
Remote Similarity 0.617 NPC104011
Remote Similarity 0.6136 NPC327613
Remote Similarity 0.6063 NPC111132
Remote Similarity 0.6048 NPC320256
Remote Similarity 0.5929 NPC248007
Remote Similarity 0.5929 NPC15566
Remote Similarity 0.5912 NPC327579
Remote Similarity 0.5793 NPC25465
Remote Similarity 0.5786 NPC5707
Remote Similarity 0.5781 NPC187191
Remote Similarity 0.5781 NPC326248
Remote Similarity 0.5743 NPC320818
Remote Similarity 0.5724 NPC243319
Remote Similarity 0.5723 NPC60537
Remote Similarity 0.5714 NPC197068
Remote Similarity 0.5714 NPC139776
Remote Similarity 0.5705 NPC237812
Remote Similarity 0.5705 NPC18223
Remote Similarity 0.5695 NPC286696
Remote Similarity 0.5695 NPC317821
Remote Similarity 0.5695 NPC185903
Remote Similarity 0.5685 NPC235501
Remote Similarity 0.5667 NPC33996
Remote Similarity 0.5629 NPC129756

Drug Structure

External Identifiers

TTD   DAP000613
DrugBank   DB01223
ChEMBL   CHEMBL1370561
IUPHAR/BPS  
PharmaGKB   PA164781029
KEGG Drug   D00227
PubChem CID  
ChEBI   2659
CAS Number  317-34-0

Drug Properties

Molecular Weight  180.06
ALogP  -0.967
MLogP  1.57
XLogP  -0.864
HDA  6
HBD  1
Rotatable Bonds  2
TPSA  69.3
RO5 Violation  0