Drug Information

Drug ID:  NPD1354
Drug Name:  Abacavir Sulfate
Molecular Formula:  C14H18N6O.H2O4S
Canonical SMILES:  OS(=O)(=O)O.OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(=N)[nH]c2NC1CC1
Standard InCHI:  InChI=1S/C14H18N6O.H2O4S/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t8-,10+;/m1./s1
Standard InCHIKey:  MBFKCGGQTYQTLR-SCYNACPDSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1354

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
Intermediate Similarity 0.7086 NPC469975
Remote Similarity 0.6803 NPC8590
Remote Similarity 0.6438 NPC262926
Remote Similarity 0.6395 NPC61198
Remote Similarity 0.6395 NPC320818
Remote Similarity 0.6301 NPC57279
Remote Similarity 0.6294 NPC180462
Remote Similarity 0.625 NPC239737
Remote Similarity 0.6226 NPC472834
Remote Similarity 0.619 NPC324009
Remote Similarity 0.6184 NPC186619
Remote Similarity 0.6169 NPC317746
Remote Similarity 0.6149 NPC319221
Remote Similarity 0.6143 NPC327579
Remote Similarity 0.6131 NPC313547
Remote Similarity 0.6129 NPC64705
Remote Similarity 0.6129 NPC232408
Remote Similarity 0.6104 NPC318590
Remote Similarity 0.6104 NPC211820
Remote Similarity 0.6104 NPC251233
Remote Similarity 0.6076 NPC150853
Remote Similarity 0.6065 NPC274384
Remote Similarity 0.6065 NPC89147
Remote Similarity 0.6065 NPC177169
Remote Similarity 0.6053 NPC129756
Remote Similarity 0.6039 NPC74306
Remote Similarity 0.6039 NPC315642
Remote Similarity 0.6014 NPC327613
Remote Similarity 0.5987 NPC33996
Remote Similarity 0.596 NPC150950
Remote Similarity 0.596 NPC189436
Remote Similarity 0.596 NPC125076
Remote Similarity 0.5948 NPC296437
Remote Similarity 0.594 NPC59314
Remote Similarity 0.5909 NPC167285
Remote Similarity 0.5909 NPC209525
Remote Similarity 0.5909 NPC161659
Remote Similarity 0.5909 NPC470266
Remote Similarity 0.5909 NPC317821
Remote Similarity 0.5909 NPC226184
Remote Similarity 0.5909 NPC76544
Remote Similarity 0.586 NPC476521
Remote Similarity 0.5854 NPC93365
Remote Similarity 0.5844 NPC210947
Remote Similarity 0.5833 NPC476528
Remote Similarity 0.5833 NPC314152
Remote Similarity 0.5833 NPC229974
Remote Similarity 0.5833 NPC476433
Remote Similarity 0.5818 NPC195140
Remote Similarity 0.581 NPC313514
Remote Similarity 0.5806 NPC286696
Remote Similarity 0.5802 NPC328479
Remote Similarity 0.5796 NPC476522
Remote Similarity 0.5796 NPC474986
Remote Similarity 0.5796 NPC476013
Remote Similarity 0.5796 NPC476520
Remote Similarity 0.5786 NPC476408
Remote Similarity 0.5779 NPC30326
Remote Similarity 0.5759 NPC107374
Remote Similarity 0.5759 NPC156461
Remote Similarity 0.5759 NPC21448
Remote Similarity 0.5746 NPC273327
Remote Similarity 0.5723 NPC327477
Remote Similarity 0.5723 NPC164665
Remote Similarity 0.5723 NPC189068
Remote Similarity 0.5714 NPC41958
Remote Similarity 0.5714 NPC293163
Remote Similarity 0.5714 NPC477119
Remote Similarity 0.5706 NPC282531
Remote Similarity 0.5705 NPC185903
Remote Similarity 0.5697 NPC472833
Remote Similarity 0.5695 NPC235501
Remote Similarity 0.5689 NPC124276
Remote Similarity 0.5687 NPC309832
Remote Similarity 0.5687 NPC219313
Remote Similarity 0.5687 NPC269827
Remote Similarity 0.5686 NPC126634
Remote Similarity 0.566 NPC174020
Remote Similarity 0.5652 NPC121222
Remote Similarity 0.565 NPC473585
Remote Similarity 0.5644 NPC161224
Remote Similarity 0.5636 NPC60537
Remote Similarity 0.5634 NPC63433
Remote Similarity 0.5629 NPC243319
Remote Similarity 0.5621 NPC14590
Remote Similarity 0.562 NPC119133
Remote Similarity 0.5617 NPC136349
Remote Similarity 0.5613 NPC237812
Remote Similarity 0.5613 NPC18223
Remote Similarity 0.5611 NPC265111
Remote Similarity 0.561 NPC473646
Remote Similarity 0.561 NPC321052
Remote Similarity 0.5608 NPC15566
Remote Similarity 0.56 NPC313897

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  286.15
ALogP  -2.1793
MLogP  2.23
XLogP  1.61
HDA  7
HBD  4
Rotatable Bonds  5
TPSA  98.32
RO5 Violation  0