Drug Information

Drug ID:  NPD1452
Drug Name:  A-76895
Molecular Formula:  C14H25NO3
Canonical SMILES:  CCC/C(=CCC)/C(=O)OCC(=O)N(CC)CC
Standard InCHI:  InChI=1S/C14H25NO3/c1-5-9-12(10-6-2)14(17)18-11-13(16)15(7-3)8-4/h9H,5-8,10-11H2,1-4H3/b12-9+
Standard InCHIKey:  HWTVKRGNERWMAR-FMIVXFBMSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1452

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
Remote Similarity 0.6667 NPC236338
Remote Similarity 0.6579 NPC270412
Remote Similarity 0.6579 NPC14437
Remote Similarity 0.6579 NPC151648
Remote Similarity 0.6522 NPC135698
Remote Similarity 0.6522 NPC81195
Remote Similarity 0.6512 NPC471768
Remote Similarity 0.6494 NPC68110
Remote Similarity 0.6494 NPC474774
Remote Similarity 0.6447 NPC79756
Remote Similarity 0.6374 NPC469860
Remote Similarity 0.6374 NPC130436
Remote Similarity 0.6374 NPC469861
Remote Similarity 0.6316 NPC304897
Remote Similarity 0.6311 NPC474099
Remote Similarity 0.6282 NPC474658
Remote Similarity 0.6277 NPC159568
Remote Similarity 0.625 NPC248125
Remote Similarity 0.6238 NPC68001
Remote Similarity 0.6238 NPC199831
Remote Similarity 0.6238 NPC474828
Remote Similarity 0.6238 NPC474827
Remote Similarity 0.6197 NPC15789
Remote Similarity 0.618 NPC226982
Remote Similarity 0.618 NPC277341
Remote Similarity 0.6173 NPC203335
Remote Similarity 0.6139 NPC474244
Remote Similarity 0.6111 NPC472536
Remote Similarity 0.6111 NPC103391
Remote Similarity 0.61 NPC474985
Remote Similarity 0.61 NPC26597
Remote Similarity 0.6098 NPC218477
Remote Similarity 0.6098 NPC470256
Remote Similarity 0.6087 NPC26600
Remote Similarity 0.6087 NPC47946
Remote Similarity 0.6087 NPC270706
Remote Similarity 0.6076 NPC155849
Remote Similarity 0.6067 NPC477523
Remote Similarity 0.6061 NPC52820
Remote Similarity 0.6053 NPC249850
Remote Similarity 0.6053 NPC135863
Remote Similarity 0.6053 NPC293437
Remote Similarity 0.604 NPC188785
Remote Similarity 0.6024 NPC476591
Remote Similarity 0.6024 NPC88877
Remote Similarity 0.6 NPC252503
Remote Similarity 0.6 NPC197467
Remote Similarity 0.6 NPC477524
Remote Similarity 0.6 NPC128280
Remote Similarity 0.5981 NPC47857
Remote Similarity 0.5981 NPC181510
Remote Similarity 0.5981 NPC168758
Remote Similarity 0.5978 NPC475975
Remote Similarity 0.5976 NPC122627
Remote Similarity 0.5976 NPC194871
Remote Similarity 0.5974 NPC254095
Remote Similarity 0.5974 NPC21946
Remote Similarity 0.5952 NPC97614
Remote Similarity 0.5938 NPC17143
Remote Similarity 0.5938 NPC47230
Remote Similarity 0.5926 NPC112312
Remote Similarity 0.5914 NPC2640
Remote Similarity 0.5904 NPC96272
Remote Similarity 0.5904 NPC287705
Remote Similarity 0.59 NPC150967
Remote Similarity 0.5897 NPC82465
Remote Similarity 0.5897 NPC286189
Remote Similarity 0.5888 NPC469603
Remote Similarity 0.5882 NPC84038
Remote Similarity 0.5882 NPC257618
Remote Similarity 0.5882 NPC186531
Remote Similarity 0.5872 NPC130124
Remote Similarity 0.5872 NPC193471
Remote Similarity 0.5865 NPC205176
Remote Similarity 0.5859 NPC150041
Remote Similarity 0.5844 NPC294938
Remote Similarity 0.5844 NPC129150
Remote Similarity 0.5833 NPC90782
Remote Similarity 0.5833 NPC58281
Remote Similarity 0.5814 NPC474705
Remote Similarity 0.5814 NPC178919
Remote Similarity 0.5814 NPC263281
Remote Similarity 0.5802 NPC34883
Remote Similarity 0.5795 NPC16279
Remote Similarity 0.5795 NPC205615
Remote Similarity 0.5795 NPC256640
Remote Similarity 0.5794 NPC21324
Remote Similarity 0.5789 NPC173157
Remote Similarity 0.5773 NPC53240
Remote Similarity 0.5769 NPC223679
Remote Similarity 0.5769 NPC478096
Remote Similarity 0.5765 NPC202011
Remote Similarity 0.5758 NPC313265
Remote Similarity 0.5747 NPC114727
Remote Similarity 0.5747 NPC474758
Remote Similarity 0.5747 NPC117746
Remote Similarity 0.5747 NPC294434
Remote Similarity 0.5747 NPC476590
Remote Similarity 0.5747 NPC470994
Remote Similarity 0.5747 NPC476355
Remote Similarity 0.5747 NPC15499
Remote Similarity 0.5747 NPC259599
Remote Similarity 0.5745 NPC296589
Remote Similarity 0.5745 NPC475614
Remote Similarity 0.5743 NPC476344
Remote Similarity 0.5741 NPC196073
Remote Similarity 0.5741 NPC195435
Remote Similarity 0.5732 NPC470688
Remote Similarity 0.5732 NPC131174
Remote Similarity 0.5732 NPC182794
Remote Similarity 0.5732 NPC133904
Remote Similarity 0.573 NPC180290
Remote Similarity 0.5727 NPC469597
Remote Similarity 0.5714 NPC249713
Remote Similarity 0.5714 NPC469604
Remote Similarity 0.5698 NPC163003
Remote Similarity 0.5696 NPC159650
Remote Similarity 0.5696 NPC22897
Remote Similarity 0.5696 NPC478095
Remote Similarity 0.5684 NPC202056
Remote Similarity 0.5682 NPC478193
Remote Similarity 0.5682 NPC478195
Remote Similarity 0.5682 NPC329826
Remote Similarity 0.5682 NPC478192
Remote Similarity 0.5682 NPC478191
Remote Similarity 0.5682 NPC478194
Remote Similarity 0.5682 NPC469414
Remote Similarity 0.5682 NPC478196
Remote Similarity 0.5682 NPC329852
Remote Similarity 0.5679 NPC44343
Remote Similarity 0.5679 NPC217940
Remote Similarity 0.5679 NPC473737
Remote Similarity 0.5679 NPC210303
Remote Similarity 0.5679 NPC2328
Remote Similarity 0.5679 NPC179087
Remote Similarity 0.5664 NPC201889
Remote Similarity 0.5664 NPC106791
Remote Similarity 0.5664 NPC235625
Remote Similarity 0.5664 NPC284656
Remote Similarity 0.5663 NPC475675
Remote Similarity 0.5663 NPC475555
Remote Similarity 0.5658 NPC478120
Remote Similarity 0.5647 NPC475982
Remote Similarity 0.5647 NPC45060
Remote Similarity 0.5647 NPC280065
Remote Similarity 0.5644 NPC175614
Remote Similarity 0.5636 NPC275100
Remote Similarity 0.5636 NPC474497
Remote Similarity 0.5632 NPC58956
Remote Similarity 0.5632 NPC269206
Remote Similarity 0.5632 NPC287878
Remote Similarity 0.5632 NPC295633
Remote Similarity 0.5632 NPC326126
Remote Similarity 0.5625 NPC309408
Remote Similarity 0.5625 NPC305973
Remote Similarity 0.5625 NPC26223
Remote Similarity 0.5619 NPC80439
Remote Similarity 0.5619 NPC173690
Remote Similarity 0.5619 NPC6271
Remote Similarity 0.5619 NPC279833
Remote Similarity 0.5618 NPC27205
Remote Similarity 0.5618 NPC123360
Remote Similarity 0.56 NPC151919
Remote Similarity 0.56 NPC170167

Drug Structure

External Identifiers

TTD   DIB014798
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  255.18
ALogP  -0.3611
MLogP  2.56
XLogP  2.895
HDA  4
HBD  0
Rotatable Bonds  14
TPSA  46.61
RO5 Violation  0