Drug Information

Drug ID:  NPD2200
Drug Name:  CGS-18102A
Molecular Formula:  C16H23NO2
Canonical SMILES:  CCCN1CCC[C@@H]2[C@@H]1COc1c2c(OC)ccc1
Standard InCHI:  InChI=1S/C16H23NO2/c1-3-9-17-10-5-6-12-13(17)11-19-15-8-4-7-14(18-2)16(12)15/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3/t12-,13+/m1/s1
Standard InCHIKey:  AIMYJNFPNLKTCY-OLZOCXBDSA-N
Max Developmental Stage:  Suspended
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2200

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 0.7836 NPC59561
Intermediate Similarity 0.7836 NPC172253
Intermediate Similarity 0.7754 NPC256015
Intermediate Similarity 0.7754 NPC294156
Intermediate Similarity 0.7664 NPC54972
Intermediate Similarity 0.7643 NPC50315
Intermediate Similarity 0.7643 NPC283049
Intermediate Similarity 0.7643 NPC26879
Intermediate Similarity 0.7643 NPC230479
Intermediate Similarity 0.7613 NPC123323
Intermediate Similarity 0.7609 NPC100099
Intermediate Similarity 0.7609 NPC36016
Intermediate Similarity 0.7593 NPC10908
Intermediate Similarity 0.7593 NPC76682
Intermediate Similarity 0.7593 NPC317145
Intermediate Similarity 0.7593 NPC227060
Intermediate Similarity 0.7593 NPC63646
Intermediate Similarity 0.7593 NPC198498
Intermediate Similarity 0.7593 NPC317439
Intermediate Similarity 0.7593 NPC276890
Intermediate Similarity 0.7593 NPC115284
Intermediate Similarity 0.7578 NPC83198
Intermediate Similarity 0.7578 NPC204908
Intermediate Similarity 0.7564 NPC323443
Intermediate Similarity 0.7564 NPC180756
Intermediate Similarity 0.7554 NPC76465
Intermediate Similarity 0.7554 NPC255253
Intermediate Similarity 0.7554 NPC307020
Intermediate Similarity 0.7554 NPC38761
Intermediate Similarity 0.755 NPC473934
Intermediate Similarity 0.7546 NPC129518
Intermediate Similarity 0.7546 NPC12424
Intermediate Similarity 0.7546 NPC251580
Intermediate Similarity 0.7546 NPC41376
Intermediate Similarity 0.7536 NPC193364
Intermediate Similarity 0.7535 NPC283079
Intermediate Similarity 0.7535 NPC53986
Intermediate Similarity 0.7535 NPC38664
Intermediate Similarity 0.7518 NPC321133
Intermediate Similarity 0.75 NPC106914
Intermediate Similarity 0.75 NPC86502
Intermediate Similarity 0.75 NPC189724
Intermediate Similarity 0.75 NPC197351
Intermediate Similarity 0.75 NPC246648
Intermediate Similarity 0.75 NPC83289
Intermediate Similarity 0.75 NPC212850
Intermediate Similarity 0.75 NPC134195
Intermediate Similarity 0.7485 NPC129578
Intermediate Similarity 0.7483 NPC110337
Intermediate Similarity 0.7483 NPC93962
Intermediate Similarity 0.7455 NPC293093
Intermediate Similarity 0.7453 NPC264850
Intermediate Similarity 0.7453 NPC13916
Intermediate Similarity 0.7448 NPC325568
Intermediate Similarity 0.7447 NPC285040
Intermediate Similarity 0.7447 NPC188022
Intermediate Similarity 0.7447 NPC103420
Intermediate Similarity 0.7447 NPC17809
Intermediate Similarity 0.7447 NPC141739
Intermediate Similarity 0.7447 NPC102540
Intermediate Similarity 0.7447 NPC136112
Intermediate Similarity 0.7439 NPC232386
Intermediate Similarity 0.7439 NPC152680
Intermediate Similarity 0.7439 NPC190783
Intermediate Similarity 0.7429 NPC96940
Intermediate Similarity 0.7424 NPC95977
Intermediate Similarity 0.7424 NPC106141
Intermediate Similarity 0.7421 NPC119649
Intermediate Similarity 0.7421 NPC271388
Intermediate Similarity 0.7421 NPC230956
Intermediate Similarity 0.7421 NPC205255
Intermediate Similarity 0.7421 NPC235143
Intermediate Similarity 0.7417 NPC247298
Intermediate Similarity 0.7413 NPC211179
Intermediate Similarity 0.7413 NPC39064
Intermediate Similarity 0.7413 NPC47283
Intermediate Similarity 0.7413 NPC38604
Intermediate Similarity 0.741 NPC309692
Intermediate Similarity 0.7394 NPC276212
Intermediate Similarity 0.7391 NPC180306
Intermediate Similarity 0.7391 NPC24465
Intermediate Similarity 0.7391 NPC258979
Intermediate Similarity 0.7391 NPC93398
Intermediate Similarity 0.7391 NPC8283
Intermediate Similarity 0.7388 NPC26524
Intermediate Similarity 0.7385 NPC326801
Intermediate Similarity 0.7379 NPC196765
Intermediate Similarity 0.7379 NPC118114
Intermediate Similarity 0.7379 NPC293203
Intermediate Similarity 0.7379 NPC118683
Intermediate Similarity 0.7379 NPC12875
Intermediate Similarity 0.7379 NPC129106
Intermediate Similarity 0.7379 NPC280653
Intermediate Similarity 0.7379 NPC300875
Intermediate Similarity 0.7379 NPC207892
Intermediate Similarity 0.7379 NPC268917
Intermediate Similarity 0.7379 NPC236014
Intermediate Similarity 0.7379 NPC206224
Intermediate Similarity 0.7379 NPC164804
Intermediate Similarity 0.7379 NPC17343
Intermediate Similarity 0.7379 NPC68205
Intermediate Similarity 0.7379 NPC244888
Intermediate Similarity 0.7379 NPC228369
Intermediate Similarity 0.7379 NPC150011
Intermediate Similarity 0.7379 NPC211413
Intermediate Similarity 0.7379 NPC129784
Intermediate Similarity 0.7379 NPC476166
Intermediate Similarity 0.7379 NPC164574
Intermediate Similarity 0.7378 NPC10871
Intermediate Similarity 0.7375 NPC79402
Intermediate Similarity 0.7375 NPC80759
Intermediate Similarity 0.7365 NPC475479
Intermediate Similarity 0.7365 NPC243454
Intermediate Similarity 0.7361 NPC472797
Intermediate Similarity 0.7361 NPC472795
Intermediate Similarity 0.7361 NPC472796
Intermediate Similarity 0.7358 NPC329640
Intermediate Similarity 0.7358 NPC221864
Intermediate Similarity 0.7358 NPC7393
Intermediate Similarity 0.7347 NPC473107
Intermediate Similarity 0.7347 NPC476616
Intermediate Similarity 0.7347 NPC476615
Intermediate Similarity 0.7347 NPC476617
Intermediate Similarity 0.7343 NPC149796
Intermediate Similarity 0.7338 NPC7467
Intermediate Similarity 0.7329 NPC13005
Intermediate Similarity 0.7321 NPC286119
Intermediate Similarity 0.7321 NPC239584
Intermediate Similarity 0.732 NPC245974
Intermediate Similarity 0.7319 NPC295259
Intermediate Similarity 0.7317 NPC75958
Intermediate Similarity 0.731 NPC470225
Intermediate Similarity 0.731 NPC469437
Intermediate Similarity 0.731 NPC27187
Intermediate Similarity 0.7305 NPC211218
Intermediate Similarity 0.7293 NPC2682
Intermediate Similarity 0.7292 NPC87224
Intermediate Similarity 0.7292 NPC31707
Intermediate Similarity 0.7292 NPC274717
Intermediate Similarity 0.7292 NPC222572
Intermediate Similarity 0.7279 NPC77196
Intermediate Similarity 0.7278 NPC104196
Intermediate Similarity 0.7278 NPC239824
Intermediate Similarity 0.7278 NPC290582
Intermediate Similarity 0.7278 NPC299990
Intermediate Similarity 0.7278 NPC15414
Intermediate Similarity 0.7278 NPC181796
Intermediate Similarity 0.7278 NPC229373
Intermediate Similarity 0.7278 NPC279228
Intermediate Similarity 0.7278 NPC311973
Intermediate Similarity 0.7278 NPC54654
Intermediate Similarity 0.7278 NPC30779
Intermediate Similarity 0.7278 NPC258657
Intermediate Similarity 0.7278 NPC8836
Intermediate Similarity 0.7278 NPC185639
Intermediate Similarity 0.7278 NPC271013
Intermediate Similarity 0.7278 NPC222661
Intermediate Similarity 0.7278 NPC290005
Intermediate Similarity 0.7278 NPC182052
Intermediate Similarity 0.7278 NPC49075
Intermediate Similarity 0.7278 NPC42663
Intermediate Similarity 0.7278 NPC7715
Intermediate Similarity 0.7278 NPC223690
Intermediate Similarity 0.7278 NPC90998
Intermediate Similarity 0.7278 NPC217748
Intermediate Similarity 0.7278 NPC328155
Intermediate Similarity 0.7278 NPC73492
Intermediate Similarity 0.7278 NPC251735
Intermediate Similarity 0.7278 NPC285931
Intermediate Similarity 0.7273 NPC51957
Intermediate Similarity 0.7273 NPC210437
Intermediate Similarity 0.7273 NPC16107
Intermediate Similarity 0.7273 NPC471215
Intermediate Similarity 0.7273 NPC476144
Intermediate Similarity 0.7273 NPC262573
Intermediate Similarity 0.7273 NPC106295
Intermediate Similarity 0.7267 NPC314682
Intermediate Similarity 0.7262 NPC244554
Intermediate Similarity 0.7262 NPC98197
Intermediate Similarity 0.726 NPC271945
Intermediate Similarity 0.726 NPC162801
Intermediate Similarity 0.726 NPC274732
Intermediate Similarity 0.726 NPC472590
Intermediate Similarity 0.726 NPC181497
Intermediate Similarity 0.7248 NPC318591
Intermediate Similarity 0.7248 NPC231163
Intermediate Similarity 0.7246 NPC74821
Intermediate Similarity 0.7241 NPC222108
Intermediate Similarity 0.7241 NPC96719
Intermediate Similarity 0.7239 NPC474858
Intermediate Similarity 0.7239 NPC124657
Intermediate Similarity 0.7235 NPC302275
Intermediate Similarity 0.7235 NPC254441
Intermediate Similarity 0.7235 NPC274716
Intermediate Similarity 0.7235 NPC167116
Intermediate Similarity 0.7233 NPC133817
Intermediate Similarity 0.7233 NPC476443
Intermediate Similarity 0.723 NPC225696
Intermediate Similarity 0.723 NPC296915
Intermediate Similarity 0.723 NPC223008

Drug Structure

External Identifiers

TTD   DIB000577
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  261.17
ALogP  -0.7835
MLogP  2.89
XLogP  2.796
HDA  1
HBD  0
Rotatable Bonds  5
TPSA  21.7
RO5 Violation  0