Drug Information

Drug ID:  NPD1008
Drug Name:  
Molecular Formula:  C13H14O5S
Canonical SMILES:  CCS(=O)(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C
Standard InCHI:  InChI=1S/C13H14O5S/c1-4-19(15,16)18-10-5-6-11-8(2)9(3)13(14)17-12(11)7-10/h5-7H,4H2,1-3H3
Standard InCHIKey:  CHDGAVDQRSPBTA-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1008

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 0.8934 NPC152306
High Similarity 0.8934 NPC96705
High Similarity 0.8871 NPC319378
High Similarity 0.8862 NPC298796
High Similarity 0.878 NPC265547
High Similarity 0.872 NPC163200
High Similarity 0.871 NPC281356
High Similarity 0.8661 NPC472518
High Similarity 0.8661 NPC315807
High Similarity 0.8651 NPC187868
High Similarity 0.8651 NPC52247
High Similarity 0.8618 NPC128633
High Similarity 0.8594 NPC73413
High Similarity 0.8594 NPC201667
High Similarity 0.8583 NPC96286
High Similarity 0.8583 NPC248429
High Similarity 0.8571 NPC180006
High Similarity 0.8571 NPC235190
High Similarity 0.8516 NPC109675
High Similarity 0.8516 NPC273772
High Similarity 0.8504 NPC144418
Intermediate Similarity 0.8473 NPC472519
Intermediate Similarity 0.845 NPC111347
Intermediate Similarity 0.845 NPC27671
Intermediate Similarity 0.8438 NPC13007
Intermediate Similarity 0.8438 NPC257188
Intermediate Similarity 0.8425 NPC302107
Intermediate Similarity 0.8385 NPC93219
Intermediate Similarity 0.8385 NPC471827
Intermediate Similarity 0.8385 NPC168259
Intermediate Similarity 0.8385 NPC471828
Intermediate Similarity 0.8385 NPC244495
Intermediate Similarity 0.8372 NPC290605
Intermediate Similarity 0.8372 NPC154176
Intermediate Similarity 0.8372 NPC173350
Intermediate Similarity 0.8346 NPC247553
Intermediate Similarity 0.8333 NPC185066
Intermediate Similarity 0.8333 NPC199204
Intermediate Similarity 0.8321 NPC472883
Intermediate Similarity 0.8321 NPC471826
Intermediate Similarity 0.8321 NPC188327
Intermediate Similarity 0.8321 NPC234109
Intermediate Similarity 0.8321 NPC101894
Intermediate Similarity 0.8308 NPC291899
Intermediate Similarity 0.8271 NPC168710
Intermediate Similarity 0.8271 NPC474289
Intermediate Similarity 0.8258 NPC258567
Intermediate Similarity 0.8258 NPC121740
Intermediate Similarity 0.8258 NPC243688
Intermediate Similarity 0.8258 NPC224774
Intermediate Similarity 0.8222 NPC175159
Intermediate Similarity 0.8209 NPC80170
Intermediate Similarity 0.8209 NPC32463
Intermediate Similarity 0.8195 NPC157212
Intermediate Similarity 0.8195 NPC469453
Intermediate Similarity 0.8162 NPC55147
Intermediate Similarity 0.8162 NPC7526
Intermediate Similarity 0.8162 NPC222036
Intermediate Similarity 0.8148 NPC472517
Intermediate Similarity 0.813 NPC106141
Intermediate Similarity 0.8102 NPC287182
Intermediate Similarity 0.8102 NPC319859
Intermediate Similarity 0.8102 NPC164269
Intermediate Similarity 0.8102 NPC127888
Intermediate Similarity 0.8102 NPC55149
Intermediate Similarity 0.8102 NPC18804
Intermediate Similarity 0.8102 NPC307412
Intermediate Similarity 0.8102 NPC260265
Intermediate Similarity 0.8102 NPC267412
Intermediate Similarity 0.8102 NPC166672
Intermediate Similarity 0.8102 NPC100986
Intermediate Similarity 0.8102 NPC47163
Intermediate Similarity 0.8102 NPC84894
Intermediate Similarity 0.8102 NPC198381
Intermediate Similarity 0.8102 NPC74655
Intermediate Similarity 0.8102 NPC195343
Intermediate Similarity 0.8092 NPC50720
Intermediate Similarity 0.8088 NPC194277
Intermediate Similarity 0.8088 NPC307289
Intermediate Similarity 0.8088 NPC14248
Intermediate Similarity 0.8088 NPC19157
Intermediate Similarity 0.8074 NPC244799
Intermediate Similarity 0.8074 NPC240722
Intermediate Similarity 0.8074 NPC19242
Intermediate Similarity 0.8074 NPC113098
Intermediate Similarity 0.8049 NPC149545
Intermediate Similarity 0.8043 NPC472424
Intermediate Similarity 0.8043 NPC471625
Intermediate Similarity 0.8043 NPC86892
Intermediate Similarity 0.8043 NPC66705
Intermediate Similarity 0.8043 NPC281241
Intermediate Similarity 0.8043 NPC471909
Intermediate Similarity 0.8029 NPC54503
Intermediate Similarity 0.8029 NPC31849
Intermediate Similarity 0.8029 NPC296624
Intermediate Similarity 0.8029 NPC318400
Intermediate Similarity 0.8029 NPC163557
Intermediate Similarity 0.8029 NPC133956
Intermediate Similarity 0.8029 NPC471910
Intermediate Similarity 0.8029 NPC207002
Intermediate Similarity 0.8029 NPC167111
Intermediate Similarity 0.8015 NPC272650
Intermediate Similarity 0.8015 NPC29734
Intermediate Similarity 0.8015 NPC150214
Intermediate Similarity 0.8015 NPC267336
Intermediate Similarity 0.8 NPC123127
Intermediate Similarity 0.8 NPC27239
Intermediate Similarity 0.7986 NPC149320
Intermediate Similarity 0.7986 NPC104796
Intermediate Similarity 0.7986 NPC283331
Intermediate Similarity 0.7986 NPC160727
Intermediate Similarity 0.7986 NPC128529
Intermediate Similarity 0.7986 NPC283019
Intermediate Similarity 0.7986 NPC55615
Intermediate Similarity 0.7986 NPC476455
Intermediate Similarity 0.7986 NPC471630
Intermediate Similarity 0.7986 NPC177281
Intermediate Similarity 0.7984 NPC25067
Intermediate Similarity 0.7984 NPC231251
Intermediate Similarity 0.7984 NPC88868
Intermediate Similarity 0.7971 NPC204353
Intermediate Similarity 0.7971 NPC131950
Intermediate Similarity 0.7971 NPC326600
Intermediate Similarity 0.7971 NPC50896
Intermediate Similarity 0.7971 NPC253574
Intermediate Similarity 0.7971 NPC98179
Intermediate Similarity 0.7971 NPC62366
Intermediate Similarity 0.7969 NPC471498
Intermediate Similarity 0.7969 NPC471503
Intermediate Similarity 0.7967 NPC291837
Intermediate Similarity 0.7956 NPC319969
Intermediate Similarity 0.7956 NPC469956
Intermediate Similarity 0.7956 NPC137669
Intermediate Similarity 0.7955 NPC143725
Intermediate Similarity 0.7929 NPC155963
Intermediate Similarity 0.7929 NPC472516
Intermediate Similarity 0.7929 NPC471068
Intermediate Similarity 0.7929 NPC471069
Intermediate Similarity 0.7926 NPC60704
Intermediate Similarity 0.7926 NPC139595
Intermediate Similarity 0.7926 NPC293642
Intermediate Similarity 0.7914 NPC61499
Intermediate Similarity 0.7914 NPC229128
Intermediate Similarity 0.7914 NPC234865
Intermediate Similarity 0.7914 NPC469675
Intermediate Similarity 0.7914 NPC33986
Intermediate Similarity 0.791 NPC163248
Intermediate Similarity 0.7899 NPC469952
Intermediate Similarity 0.7899 NPC277021
Intermediate Similarity 0.7899 NPC469955
Intermediate Similarity 0.7899 NPC2363
Intermediate Similarity 0.7899 NPC36437
Intermediate Similarity 0.7899 NPC233018
Intermediate Similarity 0.7899 NPC472524
Intermediate Similarity 0.7899 NPC469449
Intermediate Similarity 0.7899 NPC241341
Intermediate Similarity 0.7891 NPC33717
Intermediate Similarity 0.7883 NPC250727
Intermediate Similarity 0.7872 NPC471070
Intermediate Similarity 0.7872 NPC221046
Intermediate Similarity 0.7872 NPC319870
Intermediate Similarity 0.7872 NPC307883
Intermediate Similarity 0.7872 NPC148738
Intermediate Similarity 0.7872 NPC253616
Intermediate Similarity 0.7872 NPC332594
Intermediate Similarity 0.7872 NPC103001
Intermediate Similarity 0.7872 NPC73078
Intermediate Similarity 0.7872 NPC471071
Intermediate Similarity 0.7872 NPC151946
Intermediate Similarity 0.7872 NPC327612
Intermediate Similarity 0.7872 NPC471072
Intermediate Similarity 0.7872 NPC211110
Intermediate Similarity 0.7869 NPC139891
Intermediate Similarity 0.7857 NPC286843
Intermediate Similarity 0.7857 NPC246177
Intermediate Similarity 0.7857 NPC26954
Intermediate Similarity 0.7857 NPC317045
Intermediate Similarity 0.7857 NPC223616
Intermediate Similarity 0.7857 NPC224543
Intermediate Similarity 0.7857 NPC78746
Intermediate Similarity 0.7857 NPC38099
Intermediate Similarity 0.7857 NPC188380
Intermediate Similarity 0.7852 NPC475496
Intermediate Similarity 0.7852 NPC289316
Intermediate Similarity 0.7852 NPC49852
Intermediate Similarity 0.7842 NPC213173
Intermediate Similarity 0.7842 NPC309953
Intermediate Similarity 0.7842 NPC92830
Intermediate Similarity 0.7842 NPC180716
Intermediate Similarity 0.7842 NPC224475
Intermediate Similarity 0.784 NPC141068
Intermediate Similarity 0.7836 NPC202594
Intermediate Similarity 0.7836 NPC232692
Intermediate Similarity 0.7826 NPC281558
Intermediate Similarity 0.7826 NPC123954
Intermediate Similarity 0.7817 NPC36414
Intermediate Similarity 0.7817 NPC312881
Intermediate Similarity 0.7817 NPC71903
Intermediate Similarity 0.7801 NPC153818
Intermediate Similarity 0.7801 NPC474886

Drug Structure

External Identifiers

TTD   DIB011483
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  282.06
ALogP  1.2294
MLogP  2.23
XLogP  1.763
HDA  3
HBD  0
Rotatable Bonds  6
TPSA  78.05
RO5 Violation  0