Drug Information

Drug ID:  NPD1006
Drug Name:  
Molecular Formula:  C13H14O4S
Canonical SMILES:  CCOc1cc2sc(cc2cc1OCC)C(=O)O
Standard InCHI:  InChI=1S/C13H14O4S/c1-3-16-9-5-8-6-12(13(14)15)18-11(8)7-10(9)17-4-2/h5-7H,3-4H2,1-2H3,(H,14,15)
Standard InCHIKey:  PDUXMHXBBXXJFQ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1006

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 0.7677 NPC204592
Intermediate Similarity 0.7516 NPC90431
Intermediate Similarity 0.7516 NPC473090
Intermediate Similarity 0.7471 NPC145990
Intermediate Similarity 0.7469 NPC213900
Intermediate Similarity 0.7468 NPC285776
Intermediate Similarity 0.7438 NPC326065
Intermediate Similarity 0.7415 NPC205502
Intermediate Similarity 0.7403 NPC241354
Intermediate Similarity 0.7374 NPC149571
Intermediate Similarity 0.7372 NPC111888
Intermediate Similarity 0.7368 NPC280767
Intermediate Similarity 0.7365 NPC37858
Intermediate Similarity 0.7355 NPC298268
Intermediate Similarity 0.7349 NPC261322
Intermediate Similarity 0.7333 NPC194416
Intermediate Similarity 0.7333 NPC472969
Intermediate Similarity 0.7333 NPC177291
Intermediate Similarity 0.7325 NPC283823
Intermediate Similarity 0.7325 NPC475468
Intermediate Similarity 0.7325 NPC159418
Intermediate Similarity 0.7312 NPC284409
Intermediate Similarity 0.7312 NPC207516
Intermediate Similarity 0.7297 NPC124916
Intermediate Similarity 0.7289 NPC476394
Intermediate Similarity 0.7289 NPC98809
Intermediate Similarity 0.7278 NPC5310
Intermediate Similarity 0.7278 NPC144662
Intermediate Similarity 0.7278 NPC300776
Intermediate Similarity 0.7278 NPC45404
Intermediate Similarity 0.7278 NPC155098
Intermediate Similarity 0.7278 NPC176814
Intermediate Similarity 0.7278 NPC68779
Intermediate Similarity 0.7278 NPC4982
Intermediate Similarity 0.7278 NPC471110
Intermediate Similarity 0.7273 NPC32163
Intermediate Similarity 0.7273 NPC16651
Intermediate Similarity 0.7261 NPC50763
Intermediate Similarity 0.7246 NPC473091
Intermediate Similarity 0.7244 NPC66905
Intermediate Similarity 0.7222 NPC28398
Intermediate Similarity 0.7208 NPC154275
Intermediate Similarity 0.7208 NPC120225
Intermediate Similarity 0.7208 NPC213552
Intermediate Similarity 0.7202 NPC243891
Intermediate Similarity 0.72 NPC202474
Intermediate Similarity 0.7195 NPC469615
Intermediate Similarity 0.719 NPC20443
Intermediate Similarity 0.719 NPC146886
Intermediate Similarity 0.719 NPC60517
Intermediate Similarity 0.7186 NPC111785
Intermediate Similarity 0.7171 NPC291189
Intermediate Similarity 0.7171 NPC69403
Intermediate Similarity 0.7171 NPC114298
Intermediate Similarity 0.7169 NPC32058
Intermediate Similarity 0.7169 NPC85734
Intermediate Similarity 0.7161 NPC123228
Intermediate Similarity 0.7161 NPC5018
Intermediate Similarity 0.7161 NPC151167
Intermediate Similarity 0.7161 NPC123722
Intermediate Similarity 0.7161 NPC281020
Intermediate Similarity 0.7161 NPC223807
Intermediate Similarity 0.7161 NPC117237
Intermediate Similarity 0.7161 NPC276466
Intermediate Similarity 0.7161 NPC286683
Intermediate Similarity 0.7161 NPC203719
Intermediate Similarity 0.716 NPC75695
Intermediate Similarity 0.716 NPC267091
Intermediate Similarity 0.716 NPC289690
Intermediate Similarity 0.716 NPC288452
Intermediate Similarity 0.7152 NPC204466
Intermediate Similarity 0.7152 NPC469683
Intermediate Similarity 0.7152 NPC225245
Intermediate Similarity 0.7152 NPC113397
Intermediate Similarity 0.7143 NPC112068
Intermediate Similarity 0.7143 NPC110899
Intermediate Similarity 0.7143 NPC473626
Intermediate Similarity 0.7143 NPC25305
Intermediate Similarity 0.7143 NPC289459
Intermediate Similarity 0.7143 NPC125417
Intermediate Similarity 0.7143 NPC95679
Intermediate Similarity 0.7143 NPC294941
Intermediate Similarity 0.7135 NPC80489
Intermediate Similarity 0.7134 NPC27220
Intermediate Similarity 0.7125 NPC139519
Intermediate Similarity 0.7124 NPC242372
Intermediate Similarity 0.7124 NPC4181
Intermediate Similarity 0.7124 NPC257976
Intermediate Similarity 0.7124 NPC164778
Intermediate Similarity 0.7118 NPC60211
Intermediate Similarity 0.7115 NPC226661
Intermediate Similarity 0.7114 NPC240664
Intermediate Similarity 0.7108 NPC9370
Intermediate Similarity 0.7108 NPC287495
Intermediate Similarity 0.7107 NPC288743
Intermediate Similarity 0.7105 NPC70752
Intermediate Similarity 0.7099 NPC233780
Intermediate Similarity 0.7097 NPC303680
Intermediate Similarity 0.7097 NPC90128
Intermediate Similarity 0.7097 NPC84076
Intermediate Similarity 0.7097 NPC179777
Intermediate Similarity 0.7097 NPC475236
Intermediate Similarity 0.7091 NPC258307
Intermediate Similarity 0.7091 NPC134975
Intermediate Similarity 0.7091 NPC46880
Intermediate Similarity 0.7091 NPC160378
Intermediate Similarity 0.7078 NPC273686
Intermediate Similarity 0.7078 NPC288945
Intermediate Similarity 0.7078 NPC221798
Intermediate Similarity 0.7078 NPC312404
Intermediate Similarity 0.7078 NPC246704
Intermediate Similarity 0.7076 NPC469888
Intermediate Similarity 0.707 NPC304622
Intermediate Similarity 0.707 NPC226855
Intermediate Similarity 0.707 NPC83062
Intermediate Similarity 0.7067 NPC137537
Intermediate Similarity 0.7067 NPC107588
Intermediate Similarity 0.7067 NPC164706
Intermediate Similarity 0.7067 NPC70744
Intermediate Similarity 0.7067 NPC272471
Intermediate Similarity 0.7059 NPC36130
Intermediate Similarity 0.7059 NPC134905
Intermediate Similarity 0.7045 NPC89131
Intermediate Similarity 0.7039 NPC20395
Intermediate Similarity 0.7039 NPC295317
Intermediate Similarity 0.7035 NPC10205
Intermediate Similarity 0.7035 NPC268008
Intermediate Similarity 0.7032 NPC173608
Intermediate Similarity 0.7029 NPC216916
Intermediate Similarity 0.7029 NPC469889
Intermediate Similarity 0.7025 NPC299010
Intermediate Similarity 0.702 NPC57501
Intermediate Similarity 0.702 NPC299406
Intermediate Similarity 0.7019 NPC208760
Intermediate Similarity 0.7018 NPC131121
Intermediate Similarity 0.7018 NPC137813
Intermediate Similarity 0.7018 NPC199773
Intermediate Similarity 0.7013 NPC474691
Intermediate Similarity 0.7012 NPC166137
Intermediate Similarity 0.7012 NPC29599
Intermediate Similarity 0.7012 NPC282291
Intermediate Similarity 0.7012 NPC100675
Intermediate Similarity 0.7006 NPC287275
Intermediate Similarity 0.7006 NPC30890
Intermediate Similarity 0.7006 NPC2596
Intermediate Similarity 0.7 NPC307006
Intermediate Similarity 0.7 NPC96501
Intermediate Similarity 0.7 NPC129889
Remote Similarity 0.6994 NPC45131
Remote Similarity 0.6994 NPC261090
Remote Similarity 0.6994 NPC471405
Remote Similarity 0.6994 NPC261484
Remote Similarity 0.6994 NPC325625
Remote Similarity 0.6988 NPC304956
Remote Similarity 0.6987 NPC474476
Remote Similarity 0.6982 NPC107636
Remote Similarity 0.6982 NPC127827
Remote Similarity 0.6981 NPC318799
Remote Similarity 0.6981 NPC104854
Remote Similarity 0.6977 NPC194095
Remote Similarity 0.6977 NPC327032
Remote Similarity 0.6977 NPC191046
Remote Similarity 0.6975 NPC160425
Remote Similarity 0.6975 NPC102260
Remote Similarity 0.6975 NPC278832
Remote Similarity 0.6975 NPC77955
Remote Similarity 0.6975 NPC230968
Remote Similarity 0.6975 NPC64157
Remote Similarity 0.6974 NPC2058
Remote Similarity 0.6971 NPC200594
Remote Similarity 0.6971 NPC47623
Remote Similarity 0.697 NPC253722
Remote Similarity 0.697 NPC253481
Remote Similarity 0.697 NPC31751
Remote Similarity 0.6968 NPC30216
Remote Similarity 0.6964 NPC153620
Remote Similarity 0.6964 NPC308799
Remote Similarity 0.6964 NPC24257
Remote Similarity 0.6962 NPC170546
Remote Similarity 0.6962 NPC939
Remote Similarity 0.6962 NPC261759
Remote Similarity 0.6962 NPC66246
Remote Similarity 0.6959 NPC303522
Remote Similarity 0.6957 NPC265793
Remote Similarity 0.6957 NPC237330
Remote Similarity 0.6954 NPC226759
Remote Similarity 0.6954 NPC143328
Remote Similarity 0.6954 NPC293424
Remote Similarity 0.6954 NPC159916
Remote Similarity 0.6954 NPC82733
Remote Similarity 0.6954 NPC277460
Remote Similarity 0.6954 NPC76458
Remote Similarity 0.6951 NPC147379
Remote Similarity 0.6951 NPC4796
Remote Similarity 0.6949 NPC45943
Remote Similarity 0.6949 NPC15819
Remote Similarity 0.6946 NPC300603
Remote Similarity 0.6946 NPC91694
Remote Similarity 0.6946 NPC53884
Remote Similarity 0.6946 NPC258671

Drug Structure

External Identifiers

TTD   DIB006964
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  266.06
ALogP  0.748
MLogP  2.34
XLogP  2.346
HDA  2
HBD  1
Rotatable Bonds  8
TPSA  84
RO5 Violation  0