Drug Information

Drug ID:  NPD6927
Drug Name:  Gefarnate
Molecular Formula:  C27H44O2
Canonical SMILES:  C/C(=CCCC(=O)OC/C=C(/CCC=C(C)C)C)/CC/C=C(/CCC=C(C)C)C
Standard InCHI:  InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+
Standard InCHIKey:  ZPACYDRSPFRDHO-ROBAGEODSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6927

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 0.9574 NPC135698
High Similarity 0.9149 NPC197467
High Similarity 0.8936 NPC47946
High Similarity 0.8936 NPC26600
High Similarity 0.86 NPC236338
Intermediate Similarity 0.8393 NPC79756
Intermediate Similarity 0.8367 NPC128280
Intermediate Similarity 0.8182 NPC293437
Intermediate Similarity 0.8182 NPC249850
Intermediate Similarity 0.8163 NPC270706
Intermediate Similarity 0.8036 NPC21946
Intermediate Similarity 0.8036 NPC254095
Intermediate Similarity 0.8 NPC96663
Intermediate Similarity 0.7966 NPC34883
Intermediate Similarity 0.7959 NPC12907
Intermediate Similarity 0.7931 NPC151648
Intermediate Similarity 0.7925 NPC151919
Intermediate Similarity 0.7917 NPC57923
Intermediate Similarity 0.7895 NPC82465
Intermediate Similarity 0.7885 NPC27264
Intermediate Similarity 0.7885 NPC15789
Intermediate Similarity 0.7857 NPC135863
Intermediate Similarity 0.7857 NPC129150
Intermediate Similarity 0.7857 NPC294938
Intermediate Similarity 0.7797 NPC68110
Intermediate Similarity 0.7736 NPC148056
Intermediate Similarity 0.7719 NPC223679
Intermediate Similarity 0.7719 NPC478096
Intermediate Similarity 0.7692 NPC15912
Intermediate Similarity 0.7593 NPC106531
Intermediate Similarity 0.7593 NPC170167
Intermediate Similarity 0.7586 NPC286189
Intermediate Similarity 0.7586 NPC478095
Intermediate Similarity 0.7581 NPC203335
Intermediate Similarity 0.75 NPC155849
Intermediate Similarity 0.75 NPC474913
Intermediate Similarity 0.7419 NPC248125
Intermediate Similarity 0.7407 NPC244452
Intermediate Similarity 0.7333 NPC55376
Intermediate Similarity 0.7321 NPC269615
Intermediate Similarity 0.7321 NPC478120
Intermediate Similarity 0.7308 NPC308331
Intermediate Similarity 0.7302 NPC194871
Intermediate Similarity 0.7258 NPC282760
Intermediate Similarity 0.7241 NPC471279
Intermediate Similarity 0.7241 NPC471277
Intermediate Similarity 0.7222 NPC289388
Intermediate Similarity 0.7213 NPC179087
Intermediate Similarity 0.7213 NPC210303
Intermediate Similarity 0.7213 NPC474658
Intermediate Similarity 0.7213 NPC217940
Intermediate Similarity 0.7213 NPC44343
Intermediate Similarity 0.72 NPC187922
Intermediate Similarity 0.7193 NPC28779
Intermediate Similarity 0.7193 NPC10316
Intermediate Similarity 0.7193 NPC173157
Intermediate Similarity 0.7193 NPC128061
Intermediate Similarity 0.7193 NPC223677
Intermediate Similarity 0.7193 NPC478117
Intermediate Similarity 0.7193 NPC200845
Intermediate Similarity 0.7188 NPC218477
Intermediate Similarity 0.7188 NPC470256
Intermediate Similarity 0.7167 NPC19241
Intermediate Similarity 0.7167 NPC299730
Intermediate Similarity 0.7167 NPC45097
Intermediate Similarity 0.7143 NPC477780
Intermediate Similarity 0.7143 NPC477781
Intermediate Similarity 0.7143 NPC123357
Intermediate Similarity 0.7143 NPC478101
Intermediate Similarity 0.7121 NPC84038
Intermediate Similarity 0.7121 NPC257618
Intermediate Similarity 0.7097 NPC329698
Intermediate Similarity 0.7097 NPC226066
Intermediate Similarity 0.7077 NPC88877
Intermediate Similarity 0.7077 NPC476591
Intermediate Similarity 0.7069 NPC252860
Intermediate Similarity 0.7059 NPC270796
Intermediate Similarity 0.7037 NPC91765
Intermediate Similarity 0.7037 NPC267110
Intermediate Similarity 0.7037 NPC163345
Intermediate Similarity 0.7037 NPC207815
Intermediate Similarity 0.7031 NPC472266
Intermediate Similarity 0.7031 NPC478097
Intermediate Similarity 0.7031 NPC478100
Intermediate Similarity 0.7015 NPC474705
Intermediate Similarity 0.7 NPC474267
Intermediate Similarity 0.7 NPC222852
Remote Similarity 0.6984 NPC478099
Remote Similarity 0.6984 NPC182794
Remote Similarity 0.6984 NPC470688
Remote Similarity 0.6984 NPC131174
Remote Similarity 0.6984 NPC478098
Remote Similarity 0.6984 NPC133904
Remote Similarity 0.697 NPC469660
Remote Similarity 0.6964 NPC216407
Remote Similarity 0.6949 NPC323597
Remote Similarity 0.6949 NPC323498
Remote Similarity 0.6949 NPC265551
Remote Similarity 0.6949 NPC212730
Remote Similarity 0.6949 NPC211752
Remote Similarity 0.6935 NPC2328
Remote Similarity 0.6935 NPC473737
Remote Similarity 0.6923 NPC276290
Remote Similarity 0.6923 NPC312547
Remote Similarity 0.6923 NPC6963
Remote Similarity 0.6923 NPC304079
Remote Similarity 0.6912 NPC140287
Remote Similarity 0.6912 NPC474758
Remote Similarity 0.6885 NPC26223
Remote Similarity 0.6885 NPC309408
Remote Similarity 0.6885 NPC471278
Remote Similarity 0.6875 NPC284447
Remote Similarity 0.6866 NPC186531
Remote Similarity 0.6866 NPC163003
Remote Similarity 0.6852 NPC91495
Remote Similarity 0.6842 NPC39633
Remote Similarity 0.6842 NPC309606
Remote Similarity 0.6842 NPC139545
Remote Similarity 0.6842 NPC71761
Remote Similarity 0.6818 NPC101622
Remote Similarity 0.6818 NPC269841
Remote Similarity 0.6812 NPC469414
Remote Similarity 0.6812 NPC329826
Remote Similarity 0.6812 NPC228978
Remote Similarity 0.6792 NPC172042
Remote Similarity 0.6792 NPC140501
Remote Similarity 0.6792 NPC117572
Remote Similarity 0.678 NPC245002
Remote Similarity 0.678 NPC327388
Remote Similarity 0.678 NPC221763
Remote Similarity 0.6774 NPC26810
Remote Similarity 0.6769 NPC21998
Remote Similarity 0.6769 NPC225272
Remote Similarity 0.6765 NPC135703
Remote Similarity 0.6765 NPC287878
Remote Similarity 0.6735 NPC180840
Remote Similarity 0.6735 NPC226511
Remote Similarity 0.6731 NPC116934
Remote Similarity 0.6727 NPC223675
Remote Similarity 0.6724 NPC151761
Remote Similarity 0.6724 NPC159535
Remote Similarity 0.6721 NPC329249
Remote Similarity 0.6721 NPC159650
Remote Similarity 0.6721 NPC133600
Remote Similarity 0.6721 NPC322002
Remote Similarity 0.6721 NPC322186
Remote Similarity 0.6721 NPC22897
Remote Similarity 0.6719 NPC471556
Remote Similarity 0.6719 NPC471566
Remote Similarity 0.6719 NPC471565
Remote Similarity 0.6719 NPC220766
Remote Similarity 0.6716 NPC4299
Remote Similarity 0.6716 NPC473361
Remote Similarity 0.6716 NPC329904
Remote Similarity 0.6714 NPC27205
Remote Similarity 0.6667 NPC44542
Remote Similarity 0.6667 NPC310746
Remote Similarity 0.6667 NPC283502
Remote Similarity 0.6667 NPC268185
Remote Similarity 0.6667 NPC472445
Remote Similarity 0.6667 NPC294434
Remote Similarity 0.6667 NPC476355
Remote Similarity 0.6667 NPC191643
Remote Similarity 0.6667 NPC287705
Remote Similarity 0.6667 NPC117746
Remote Similarity 0.6667 NPC474823
Remote Similarity 0.6667 NPC15499
Remote Similarity 0.6667 NPC259599
Remote Similarity 0.6667 NPC474774
Remote Similarity 0.6667 NPC269823
Remote Similarity 0.662 NPC51809
Remote Similarity 0.662 NPC125365
Remote Similarity 0.662 NPC49302
Remote Similarity 0.662 NPC474818
Remote Similarity 0.662 NPC97516
Remote Similarity 0.662 NPC176329
Remote Similarity 0.6618 NPC477087
Remote Similarity 0.6618 NPC472254
Remote Similarity 0.6618 NPC477084
Remote Similarity 0.6618 NPC316185
Remote Similarity 0.6618 NPC129665
Remote Similarity 0.6618 NPC477086
Remote Similarity 0.6615 NPC191233
Remote Similarity 0.6615 NPC146811
Remote Similarity 0.6613 NPC81896
Remote Similarity 0.6613 NPC327112
Remote Similarity 0.6613 NPC321919
Remote Similarity 0.6613 NPC328311
Remote Similarity 0.6613 NPC143857
Remote Similarity 0.6613 NPC229252
Remote Similarity 0.661 NPC228473
Remote Similarity 0.661 NPC49028
Remote Similarity 0.6607 NPC275316
Remote Similarity 0.6607 NPC59051
Remote Similarity 0.6607 NPC225974
Remote Similarity 0.6571 NPC329852
Remote Similarity 0.6567 NPC265574
Remote Similarity 0.6567 NPC151481
Remote Similarity 0.6567 NPC475004
Remote Similarity 0.6562 NPC308457

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  400.33
ALogP  7.0199
MLogP  4.21
XLogP  8.519
HDA  2
HBD  0
Rotatable Bonds  22
TPSA  26.3
RO5 Violation  2