Drug Information

Drug ID:  NPD5169
Drug Name:  
Molecular Formula:  C22H28ClFO4
Canonical SMILES:  ClCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)C1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
Standard InCHI:  InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21?,22-/m0/s1
Standard InCHIKey:  FCSHDIVRCWTZOX-BZMSYRLXSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5169

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 0.8922 NPC144956
High Similarity 0.8725 NPC18509
High Similarity 0.8611 NPC2766
High Similarity 0.8532 NPC235077
Intermediate Similarity 0.8426 NPC44063
Intermediate Similarity 0.8416 NPC168027
Intermediate Similarity 0.8416 NPC185936
Intermediate Similarity 0.8148 NPC311612
Intermediate Similarity 0.8119 NPC328539
Intermediate Similarity 0.8108 NPC214644
Intermediate Similarity 0.8095 NPC192428
Intermediate Similarity 0.8091 NPC185
Intermediate Similarity 0.8077 NPC111015
Intermediate Similarity 0.8056 NPC87351
Intermediate Similarity 0.8039 NPC310010
Intermediate Similarity 0.8039 NPC326627
Intermediate Similarity 0.8037 NPC15390
Intermediate Similarity 0.7944 NPC114274
Intermediate Similarity 0.7925 NPC49371
Intermediate Similarity 0.7925 NPC249954
Intermediate Similarity 0.7921 NPC327115
Intermediate Similarity 0.7909 NPC137657
Intermediate Similarity 0.7909 NPC235889
Intermediate Similarity 0.7905 NPC245972
Intermediate Similarity 0.7905 NPC196485
Intermediate Similarity 0.7895 NPC71348
Intermediate Similarity 0.789 NPC477915
Intermediate Similarity 0.789 NPC473424
Intermediate Similarity 0.7885 NPC272746
Intermediate Similarity 0.787 NPC474720
Intermediate Similarity 0.787 NPC154072
Intermediate Similarity 0.7864 NPC86319
Intermediate Similarity 0.7864 NPC474245
Intermediate Similarity 0.7864 NPC477943
Intermediate Similarity 0.7864 NPC275740
Intermediate Similarity 0.7864 NPC76879
Intermediate Similarity 0.785 NPC190554
Intermediate Similarity 0.7838 NPC260268
Intermediate Similarity 0.7838 NPC214264
Intermediate Similarity 0.7838 NPC257353
Intermediate Similarity 0.7838 NPC171137
Intermediate Similarity 0.7838 NPC476027
Intermediate Similarity 0.7838 NPC319077
Intermediate Similarity 0.7838 NPC296945
Intermediate Similarity 0.7838 NPC48733
Intermediate Similarity 0.7838 NPC181265
Intermediate Similarity 0.7838 NPC85829
Intermediate Similarity 0.7838 NPC202167
Intermediate Similarity 0.7838 NPC150531
Intermediate Similarity 0.7838 NPC97202
Intermediate Similarity 0.7838 NPC50692
Intermediate Similarity 0.7838 NPC302607
Intermediate Similarity 0.7838 NPC49958
Intermediate Similarity 0.7838 NPC152695
Intermediate Similarity 0.783 NPC259286
Intermediate Similarity 0.7818 NPC111323
Intermediate Similarity 0.7818 NPC191892
Intermediate Similarity 0.781 NPC233118
Intermediate Similarity 0.781 NPC474807
Intermediate Similarity 0.781 NPC475255
Intermediate Similarity 0.7778 NPC147954
Intermediate Similarity 0.7768 NPC475060
Intermediate Similarity 0.7768 NPC220229
Intermediate Similarity 0.7768 NPC83744
Intermediate Similarity 0.7767 NPC143767
Intermediate Similarity 0.7767 NPC131470
Intermediate Similarity 0.7757 NPC96859
Intermediate Similarity 0.7757 NPC477853
Intermediate Similarity 0.7757 NPC328162
Intermediate Similarity 0.7757 NPC305483
Intermediate Similarity 0.775 NPC313528
Intermediate Similarity 0.7748 NPC209502
Intermediate Similarity 0.7748 NPC204833
Intermediate Similarity 0.7745 NPC20688
Intermediate Similarity 0.7736 NPC8993
Intermediate Similarity 0.7723 NPC329043
Intermediate Similarity 0.7723 NPC237712
Intermediate Similarity 0.7723 NPC58841
Intermediate Similarity 0.7723 NPC161423
Intermediate Similarity 0.7723 NPC227064
Intermediate Similarity 0.7723 NPC321187
Intermediate Similarity 0.7723 NPC144258
Intermediate Similarity 0.7719 NPC197428
Intermediate Similarity 0.7714 NPC475806
Intermediate Similarity 0.7714 NPC99380
Intermediate Similarity 0.7699 NPC217201
Intermediate Similarity 0.7699 NPC329417
Intermediate Similarity 0.7692 NPC31985
Intermediate Similarity 0.7692 NPC270958
Intermediate Similarity 0.7692 NPC1015
Intermediate Similarity 0.7692 NPC119416
Intermediate Similarity 0.7685 NPC108078
Intermediate Similarity 0.7679 NPC149047
Intermediate Similarity 0.7672 NPC73300
Intermediate Similarity 0.7672 NPC108721
Intermediate Similarity 0.767 NPC475740
Intermediate Similarity 0.767 NPC58063
Intermediate Similarity 0.7664 NPC472824
Intermediate Similarity 0.7664 NPC473170
Intermediate Similarity 0.7664 NPC474602
Intermediate Similarity 0.7664 NPC472485
Intermediate Similarity 0.7664 NPC280725
Intermediate Similarity 0.7658 NPC249187
Intermediate Similarity 0.7658 NPC247957
Intermediate Similarity 0.7658 NPC117185
Intermediate Similarity 0.7647 NPC470574
Intermediate Similarity 0.7647 NPC36350
Intermediate Similarity 0.7642 NPC12722
Intermediate Similarity 0.7642 NPC470376
Intermediate Similarity 0.7642 NPC69454
Intermediate Similarity 0.7642 NPC470375
Intermediate Similarity 0.7636 NPC302537
Intermediate Similarity 0.7636 NPC163372
Intermediate Similarity 0.7632 NPC241927
Intermediate Similarity 0.7632 NPC11710
Intermediate Similarity 0.7632 NPC258543
Intermediate Similarity 0.7627 NPC471854
Intermediate Similarity 0.7619 NPC126993
Intermediate Similarity 0.7619 NPC85173
Intermediate Similarity 0.7619 NPC191684
Intermediate Similarity 0.7619 NPC129913
Intermediate Similarity 0.7619 NPC183283
Intermediate Similarity 0.7619 NPC171441
Intermediate Similarity 0.7619 NPC320026
Intermediate Similarity 0.7615 NPC477854
Intermediate Similarity 0.7611 NPC43285
Intermediate Similarity 0.7611 NPC165873
Intermediate Similarity 0.7611 NPC477916
Intermediate Similarity 0.7611 NPC58370
Intermediate Similarity 0.7611 NPC475294
Intermediate Similarity 0.7596 NPC158778
Intermediate Similarity 0.7596 NPC471722
Intermediate Similarity 0.7589 NPC29705
Intermediate Similarity 0.7586 NPC475524
Intermediate Similarity 0.7586 NPC100267
Intermediate Similarity 0.7573 NPC474778
Intermediate Similarity 0.7573 NPC72133
Intermediate Similarity 0.7573 NPC474732
Intermediate Similarity 0.7573 NPC474733
Intermediate Similarity 0.7573 NPC145879
Intermediate Similarity 0.7573 NPC51014
Intermediate Similarity 0.7573 NPC31564
Intermediate Similarity 0.757 NPC166906
Intermediate Similarity 0.757 NPC299100
Intermediate Similarity 0.757 NPC471207
Intermediate Similarity 0.7568 NPC22388
Intermediate Similarity 0.7568 NPC119601
Intermediate Similarity 0.7568 NPC308726
Intermediate Similarity 0.7563 NPC257457
Intermediate Similarity 0.7563 NPC311554
Intermediate Similarity 0.7563 NPC118638
Intermediate Similarity 0.7549 NPC82902
Intermediate Similarity 0.7549 NPC85774
Intermediate Similarity 0.7549 NPC214043
Intermediate Similarity 0.7547 NPC473998
Intermediate Similarity 0.7547 NPC63748
Intermediate Similarity 0.7547 NPC472978
Intermediate Similarity 0.7545 NPC83709
Intermediate Similarity 0.7545 NPC110149
Intermediate Similarity 0.7545 NPC112167
Intermediate Similarity 0.7544 NPC94529
Intermediate Similarity 0.7544 NPC177064
Intermediate Similarity 0.7544 NPC65941
Intermediate Similarity 0.7525 NPC193347
Intermediate Similarity 0.7524 NPC2983
Intermediate Similarity 0.7524 NPC473999
Intermediate Similarity 0.7524 NPC472973
Intermediate Similarity 0.7524 NPC186688
Intermediate Similarity 0.7524 NPC32830
Intermediate Similarity 0.7524 NPC309603
Intermediate Similarity 0.7523 NPC43747
Intermediate Similarity 0.7522 NPC60681
Intermediate Similarity 0.7521 NPC202889
Intermediate Similarity 0.7521 NPC194100
Intermediate Similarity 0.75 NPC317586
Intermediate Similarity 0.75 NPC214797
Intermediate Similarity 0.75 NPC470016
Intermediate Similarity 0.75 NPC472932
Intermediate Similarity 0.75 NPC43775
Intermediate Similarity 0.75 NPC141292
Intermediate Similarity 0.75 NPC93778
Intermediate Similarity 0.75 NPC231589
Intermediate Similarity 0.75 NPC470839
Intermediate Similarity 0.75 NPC180950
Intermediate Similarity 0.75 NPC271195
Intermediate Similarity 0.75 NPC317590
Intermediate Similarity 0.75 NPC207689
Intermediate Similarity 0.75 NPC118860
Intermediate Similarity 0.7478 NPC470257
Intermediate Similarity 0.7477 NPC476223
Intermediate Similarity 0.7477 NPC476240
Intermediate Similarity 0.7477 NPC134826
Intermediate Similarity 0.7477 NPC109414
Intermediate Similarity 0.7477 NPC224720
Intermediate Similarity 0.7477 NPC472930
Intermediate Similarity 0.7477 NPC81530
Intermediate Similarity 0.7476 NPC469948
Intermediate Similarity 0.7476 NPC474218
Intermediate Similarity 0.7476 NPC197823
Intermediate Similarity 0.7456 NPC472925

Drug Structure

External Identifiers

TTD   DAP001183
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9844480
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  410.17
ALogP  0.2606
MLogP  3.22
XLogP  1.983
HDA  4
HBD  2
Rotatable Bonds  9
TPSA  74.6
RO5 Violation  0