Drug Information

Drug ID:  NPD1678
Drug Name:  
Molecular Formula:  C15H18F3NO5
Canonical SMILES:  COC[C@H]1CN(C(=O)O1)c1ccc(cc1)OCC[C@H](C(F)(F)F)O
Standard InCHI:  InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1
Standard InCHIKey:  IALVDLPLCLFBCF-CHWSQXEVSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1678

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 0.7742 NPC260601
Intermediate Similarity 0.7613 NPC476462
Intermediate Similarity 0.7326 NPC290069
Intermediate Similarity 0.7283 NPC220560
Intermediate Similarity 0.7273 NPC315257
Intermediate Similarity 0.7233 NPC168750
Remote Similarity 0.6966 NPC264782
Remote Similarity 0.6919 NPC70172
Remote Similarity 0.689 NPC473769
Remote Similarity 0.6875 NPC476475
Remote Similarity 0.6864 NPC112766
Remote Similarity 0.6813 NPC262725
Remote Similarity 0.6797 NPC315632
Remote Similarity 0.6752 NPC473987
Remote Similarity 0.6748 NPC204546
Remote Similarity 0.6744 NPC19023
Remote Similarity 0.6725 NPC70549
Remote Similarity 0.665 NPC148124
Remote Similarity 0.6609 NPC315498
Remote Similarity 0.6609 NPC230942
Remote Similarity 0.6601 NPC99724
Remote Similarity 0.6573 NPC471648
Remote Similarity 0.6552 NPC320064
Remote Similarity 0.6522 NPC248903
Remote Similarity 0.6503 NPC116096
Remote Similarity 0.6494 NPC301163
Remote Similarity 0.6492 NPC314948
Remote Similarity 0.6477 NPC139506
Remote Similarity 0.6477 NPC292143
Remote Similarity 0.6473 NPC26928
Remote Similarity 0.6454 NPC313918
Remote Similarity 0.6441 NPC254700
Remote Similarity 0.6436 NPC474059
Remote Similarity 0.6424 NPC204156
Remote Similarity 0.6422 NPC288110
Remote Similarity 0.6419 NPC95977
Remote Similarity 0.6406 NPC472191
Remote Similarity 0.6406 NPC478049
Remote Similarity 0.6392 NPC250476
Remote Similarity 0.6392 NPC127178
Remote Similarity 0.6389 NPC85482
Remote Similarity 0.6374 NPC129624
Remote Similarity 0.6368 NPC127996
Remote Similarity 0.6358 NPC274732
Remote Similarity 0.6348 NPC469479
Remote Similarity 0.6345 NPC470484
Remote Similarity 0.6327 NPC311357
Remote Similarity 0.6327 NPC76327
Remote Similarity 0.6319 NPC297584
Remote Similarity 0.6309 NPC226914
Remote Similarity 0.6307 NPC37205
Remote Similarity 0.6307 NPC160931
Remote Similarity 0.6304 NPC287152
Remote Similarity 0.6296 NPC477186
Remote Similarity 0.6289 NPC320242
Remote Similarity 0.6289 NPC141739
Remote Similarity 0.6289 NPC136112
Remote Similarity 0.6287 NPC83289
Remote Similarity 0.6287 NPC212850
Remote Similarity 0.6287 NPC189724
Remote Similarity 0.6283 NPC473004
Remote Similarity 0.6275 NPC234772
Remote Similarity 0.6262 NPC222046
Remote Similarity 0.6257 NPC24954
Remote Similarity 0.625 NPC279401
Remote Similarity 0.625 NPC471825
Remote Similarity 0.625 NPC79293
Remote Similarity 0.6237 NPC197335
Remote Similarity 0.6237 NPC270301
Remote Similarity 0.6235 NPC231382
Remote Similarity 0.6235 NPC473874
Remote Similarity 0.6222 NPC471652
Remote Similarity 0.6219 NPC477160
Remote Similarity 0.6209 NPC473458
Remote Similarity 0.6203 NPC314659
Remote Similarity 0.6201 NPC472923
Remote Similarity 0.6201 NPC313757
Remote Similarity 0.6188 NPC469505
Remote Similarity 0.6183 NPC474470
Remote Similarity 0.6181 NPC14339
Remote Similarity 0.6163 NPC245974
Remote Similarity 0.6159 NPC307123
Remote Similarity 0.6159 NPC97870
Remote Similarity 0.6159 NPC247018
Remote Similarity 0.6159 NPC269340
Remote Similarity 0.615 NPC288305
Remote Similarity 0.6142 NPC138830
Remote Similarity 0.614 NPC136951
Remote Similarity 0.614 NPC161155
Remote Similarity 0.614 NPC97004
Remote Similarity 0.614 NPC247298
Remote Similarity 0.6138 NPC315542
Remote Similarity 0.6131 NPC473460
Remote Similarity 0.6131 NPC36434
Remote Similarity 0.6124 NPC46259
Remote Similarity 0.6117 NPC288349
Remote Similarity 0.6105 NPC97282
Remote Similarity 0.61 NPC268077
Remote Similarity 0.6095 NPC298821
Remote Similarity 0.6089 NPC129603
Remote Similarity 0.6089 NPC40389
Remote Similarity 0.6089 NPC93653
Remote Similarity 0.6089 NPC78359
Remote Similarity 0.6089 NPC148014
Remote Similarity 0.6089 NPC315707
Remote Similarity 0.6089 NPC65490
Remote Similarity 0.6089 NPC306366
Remote Similarity 0.6089 NPC231862
Remote Similarity 0.6087 NPC266176
Remote Similarity 0.6087 NPC158148
Remote Similarity 0.6087 NPC82533
Remote Similarity 0.6087 NPC290759
Remote Similarity 0.6073 NPC21425
Remote Similarity 0.6071 NPC161804
Remote Similarity 0.607 NPC472111
Remote Similarity 0.607 NPC195787
Remote Similarity 0.607 NPC471736
Remote Similarity 0.607 NPC246140
Remote Similarity 0.6066 NPC329717
Remote Similarity 0.6066 NPC196091
Remote Similarity 0.6062 NPC470483
Remote Similarity 0.6061 NPC208022
Remote Similarity 0.6059 NPC475133
Remote Similarity 0.6059 NPC123761
Remote Similarity 0.6056 NPC471513
Remote Similarity 0.6056 NPC59028
Remote Similarity 0.6056 NPC199737
Remote Similarity 0.6056 NPC92191
Remote Similarity 0.6056 NPC257763
Remote Similarity 0.6056 NPC57105
Remote Similarity 0.6056 NPC85651
Remote Similarity 0.6053 NPC473007
Remote Similarity 0.6051 NPC243626
Remote Similarity 0.6051 NPC230313
Remote Similarity 0.605 NPC207971
Remote Similarity 0.6049 NPC218323
Remote Similarity 0.6044 NPC233650
Remote Similarity 0.6044 NPC314861
Remote Similarity 0.6043 NPC316161
Remote Similarity 0.6043 NPC475421
Remote Similarity 0.6042 NPC217294
Remote Similarity 0.604 NPC41594
Remote Similarity 0.604 NPC478075
Remote Similarity 0.6034 NPC147091
Remote Similarity 0.6032 NPC469831
Remote Similarity 0.6027 NPC70201
Remote Similarity 0.6026 NPC255721
Remote Similarity 0.6023 NPC274026
Remote Similarity 0.6022 NPC225597
Remote Similarity 0.6022 NPC18402
Remote Similarity 0.6022 NPC477640
Remote Similarity 0.6022 NPC470739
Remote Similarity 0.602 NPC87714
Remote Similarity 0.602 NPC162653
Remote Similarity 0.6019 NPC217903
Remote Similarity 0.6012 NPC313414
Remote Similarity 0.6011 NPC134858
Remote Similarity 0.6011 NPC10730
Remote Similarity 0.6011 NPC10875
Remote Similarity 0.601 NPC473008
Remote Similarity 0.601 NPC174629
Remote Similarity 0.601 NPC45389
Remote Similarity 0.601 NPC126556
Remote Similarity 0.6 NPC475686
Remote Similarity 0.6 NPC58766
Remote Similarity 0.6 NPC73280
Remote Similarity 0.6 NPC302001
Remote Similarity 0.6 NPC10653
Remote Similarity 0.6 NPC318525
Remote Similarity 0.6 NPC477397
Remote Similarity 0.6 NPC476069
Remote Similarity 0.6 NPC470485
Remote Similarity 0.599 NPC472286
Remote Similarity 0.599 NPC472287
Remote Similarity 0.5989 NPC204179
Remote Similarity 0.5989 NPC127082
Remote Similarity 0.5987 NPC9336
Remote Similarity 0.5982 NPC314702
Remote Similarity 0.5981 NPC77777
Remote Similarity 0.598 NPC471561
Remote Similarity 0.5979 NPC219963
Remote Similarity 0.5978 NPC471568
Remote Similarity 0.5978 NPC473693
Remote Similarity 0.5974 NPC322735
Remote Similarity 0.5971 NPC119722
Remote Similarity 0.5971 NPC159815
Remote Similarity 0.5971 NPC116178
Remote Similarity 0.5971 NPC10732
Remote Similarity 0.597 NPC41216
Remote Similarity 0.5969 NPC198401
Remote Similarity 0.5968 NPC474475
Remote Similarity 0.5966 NPC314223
Remote Similarity 0.5964 NPC470392
Remote Similarity 0.5964 NPC471953
Remote Similarity 0.5964 NPC208757
Remote Similarity 0.5963 NPC328267
Remote Similarity 0.5962 NPC19175
Remote Similarity 0.5961 NPC316403
Remote Similarity 0.596 NPC112937
Remote Similarity 0.5957 NPC49353

Drug Structure

External Identifiers

TTD   DIB000095
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   60824
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  349.11
ALogP  -0.0061
MLogP  2.12
XLogP  2.659
HDA  5
HBD  1
Rotatable Bonds  13
TPSA  68.23
RO5 Violation  0