Drug Information

Drug ID:  NPD648
Drug Name:  
Molecular Formula:  C11H8ClNO4
Canonical SMILES:  COC(=O)c1c(O)nc2c(c1O)ccc(c2)Cl
Standard InCHI:  InChI=1S/C11H8ClNO4/c1-17-11(16)8-9(14)6-3-2-5(12)4-7(6)13-10(8)15/h2-4H,1H3,(H2,13,14,15)
Standard InCHIKey:  GEUWRNTWGHPTPU-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD648

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 0.8392 NPC317572
Intermediate Similarity 0.8 NPC194040
Intermediate Similarity 0.7833 NPC280714
Intermediate Similarity 0.7783 NPC3207
Intermediate Similarity 0.772 NPC303225
Intermediate Similarity 0.7639 NPC174760
Intermediate Similarity 0.7619 NPC39679
Intermediate Similarity 0.7608 NPC315638
Intermediate Similarity 0.7608 NPC313796
Intermediate Similarity 0.7608 NPC314855
Intermediate Similarity 0.7608 NPC313345
Intermediate Similarity 0.7586 NPC230403
Intermediate Similarity 0.7571 NPC314297
Intermediate Similarity 0.7571 NPC315545
Intermediate Similarity 0.7551 NPC283152
Intermediate Similarity 0.7538 NPC320394
Intermediate Similarity 0.7538 NPC62069
Intermediate Similarity 0.7512 NPC220337
Intermediate Similarity 0.75 NPC288943
Intermediate Similarity 0.75 NPC97746
Intermediate Similarity 0.75 NPC84347
Intermediate Similarity 0.7487 NPC191310
Intermediate Similarity 0.7476 NPC314648
Intermediate Similarity 0.7465 NPC269367
Intermediate Similarity 0.7465 NPC314834
Intermediate Similarity 0.743 NPC87413
Intermediate Similarity 0.7419 NPC169402
Intermediate Similarity 0.7407 NPC116238
Intermediate Similarity 0.7389 NPC44354
Intermediate Similarity 0.7353 NPC144381
Intermediate Similarity 0.734 NPC206186
Intermediate Similarity 0.7327 NPC16066
Intermediate Similarity 0.7308 NPC90229
Intermediate Similarity 0.7306 NPC247803
Intermediate Similarity 0.7302 NPC309845
Intermediate Similarity 0.7282 NPC56170
Intermediate Similarity 0.7273 NPC298436
Intermediate Similarity 0.7264 NPC134848
Intermediate Similarity 0.7257 NPC300114
Intermediate Similarity 0.7255 NPC66083
Intermediate Similarity 0.7248 NPC118228
Intermediate Similarity 0.7243 NPC321428
Intermediate Similarity 0.7243 NPC4687
Intermediate Similarity 0.7241 NPC42591
Intermediate Similarity 0.724 NPC150239
Intermediate Similarity 0.7222 NPC303951
Intermediate Similarity 0.722 NPC205372
Intermediate Similarity 0.7209 NPC210828
Intermediate Similarity 0.7209 NPC86834
Intermediate Similarity 0.7189 NPC23294
Intermediate Similarity 0.7165 NPC322644
Intermediate Similarity 0.7163 NPC193238
Intermediate Similarity 0.7122 NPC160381
Intermediate Similarity 0.7117 NPC74360
Intermediate Similarity 0.7116 NPC300156
Intermediate Similarity 0.7109 NPC306376
Intermediate Similarity 0.7083 NPC26872
Intermediate Similarity 0.7079 NPC164340
Intermediate Similarity 0.7079 NPC256268
Intermediate Similarity 0.7078 NPC310211
Intermediate Similarity 0.7078 NPC308137
Intermediate Similarity 0.7072 NPC184408
Intermediate Similarity 0.7071 NPC470894
Intermediate Similarity 0.707 NPC132539
Intermediate Similarity 0.7062 NPC116573
Intermediate Similarity 0.7059 NPC243058
Intermediate Similarity 0.7059 NPC60553
Intermediate Similarity 0.7048 NPC276517
Intermediate Similarity 0.7045 NPC89508
Intermediate Similarity 0.7039 NPC90415
Intermediate Similarity 0.7032 NPC146418
Intermediate Similarity 0.7031 NPC119006
Intermediate Similarity 0.703 NPC219848
Intermediate Similarity 0.7026 NPC177056
Intermediate Similarity 0.7024 NPC203635
Intermediate Similarity 0.7009 NPC469439
Intermediate Similarity 0.7005 NPC249583
Intermediate Similarity 0.7 NPC79293
Intermediate Similarity 0.7 NPC279401
Remote Similarity 0.6996 NPC174576
Remote Similarity 0.6996 NPC131885
Remote Similarity 0.6991 NPC51388
Remote Similarity 0.6991 NPC314633
Remote Similarity 0.699 NPC282103
Remote Similarity 0.6983 NPC473187
Remote Similarity 0.6982 NPC330009
Remote Similarity 0.6974 NPC26850
Remote Similarity 0.696 NPC473449
Remote Similarity 0.6959 NPC472287
Remote Similarity 0.6959 NPC472286
Remote Similarity 0.6957 NPC217176
Remote Similarity 0.6951 NPC312645
Remote Similarity 0.6946 NPC134637
Remote Similarity 0.6944 NPC476098
Remote Similarity 0.6944 NPC165599
Remote Similarity 0.6933 NPC128115
Remote Similarity 0.693 NPC155792
Remote Similarity 0.6927 NPC53344
Remote Similarity 0.6927 NPC270918
Remote Similarity 0.6923 NPC12344
Remote Similarity 0.692 NPC46561
Remote Similarity 0.6919 NPC204867
Remote Similarity 0.6916 NPC94842
Remote Similarity 0.6912 NPC67659
Remote Similarity 0.691 NPC35042
Remote Similarity 0.6906 NPC152768
Remote Similarity 0.6906 NPC469928
Remote Similarity 0.6906 NPC148183
Remote Similarity 0.6901 NPC141454
Remote Similarity 0.6892 NPC232225
Remote Similarity 0.6892 NPC39500
Remote Similarity 0.6891 NPC107123
Remote Similarity 0.689 NPC183805
Remote Similarity 0.6886 NPC179287
Remote Similarity 0.6883 NPC474701
Remote Similarity 0.6881 NPC45190
Remote Similarity 0.6878 NPC188400
Remote Similarity 0.6872 NPC206109
Remote Similarity 0.6872 NPC114039
Remote Similarity 0.6872 NPC478141
Remote Similarity 0.6869 NPC177404
Remote Similarity 0.6867 NPC182222
Remote Similarity 0.6864 NPC325297
Remote Similarity 0.6862 NPC280853
Remote Similarity 0.686 NPC207851
Remote Similarity 0.6849 NPC183777
Remote Similarity 0.6849 NPC244741
Remote Similarity 0.6833 NPC91868
Remote Similarity 0.6833 NPC63971
Remote Similarity 0.6832 NPC249614
Remote Similarity 0.6828 NPC198503
Remote Similarity 0.6828 NPC60621
Remote Similarity 0.6826 NPC140296
Remote Similarity 0.6825 NPC245657
Remote Similarity 0.6825 NPC285016
Remote Similarity 0.6825 NPC138370
Remote Similarity 0.6824 NPC323198
Remote Similarity 0.6823 NPC161292
Remote Similarity 0.6822 NPC168922
Remote Similarity 0.6816 NPC74562
Remote Similarity 0.6816 NPC316181
Remote Similarity 0.6816 NPC250448
Remote Similarity 0.6816 NPC151781
Remote Similarity 0.681 NPC221873
Remote Similarity 0.681 NPC260434
Remote Similarity 0.6809 NPC6786
Remote Similarity 0.6809 NPC471596
Remote Similarity 0.6808 NPC146724
Remote Similarity 0.6807 NPC160100
Remote Similarity 0.6806 NPC471598
Remote Similarity 0.6806 NPC213308
Remote Similarity 0.6805 NPC165964
Remote Similarity 0.6802 NPC9894
Remote Similarity 0.6797 NPC274640
Remote Similarity 0.6796 NPC298320
Remote Similarity 0.6792 NPC55493
Remote Similarity 0.6791 NPC472284
Remote Similarity 0.678 NPC9475
Remote Similarity 0.6773 NPC283117
Remote Similarity 0.6771 NPC244856
Remote Similarity 0.6771 NPC264176
Remote Similarity 0.6771 NPC472098
Remote Similarity 0.677 NPC473041
Remote Similarity 0.6769 NPC122436
Remote Similarity 0.6761 NPC45850
Remote Similarity 0.6759 NPC241024
Remote Similarity 0.6746 NPC241025
Remote Similarity 0.6743 NPC57398
Remote Similarity 0.6743 NPC66815
Remote Similarity 0.6738 NPC289905
Remote Similarity 0.6738 NPC316065
Remote Similarity 0.6737 NPC15801
Remote Similarity 0.6736 NPC291609
Remote Similarity 0.6726 NPC294375
Remote Similarity 0.6724 NPC246381
Remote Similarity 0.6724 NPC194740
Remote Similarity 0.6714 NPC280964
Remote Similarity 0.6714 NPC471546
Remote Similarity 0.6714 NPC141915
Remote Similarity 0.6714 NPC114335
Remote Similarity 0.6713 NPC474916
Remote Similarity 0.6711 NPC237740
Remote Similarity 0.6711 NPC472099
Remote Similarity 0.6698 NPC83111
Remote Similarity 0.6696 NPC219087
Remote Similarity 0.6696 NPC96321
Remote Similarity 0.6696 NPC314270
Remote Similarity 0.6695 NPC124300
Remote Similarity 0.6684 NPC153769
Remote Similarity 0.6682 NPC278434
Remote Similarity 0.6682 NPC470020
Remote Similarity 0.6681 NPC478078
Remote Similarity 0.6681 NPC473105
Remote Similarity 0.6681 NPC322064
Remote Similarity 0.6681 NPC74969
Remote Similarity 0.6681 NPC280799
Remote Similarity 0.6667 NPC288987
Remote Similarity 0.6667 NPC21638
Remote Similarity 0.6667 NPC306644
Remote Similarity 0.6667 NPC469390

Drug Structure

External Identifiers

TTD   DNC012271
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   54695867
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  253.01
ALogP  -0.1651
MLogP  2.01
XLogP  1.903
HDA  3
HBD  2
Rotatable Bonds  6
TPSA  79.65
RO5 Violation  0