Drug Information

Drug ID:  NPD2226
Drug Name:  
Molecular Formula:  C16H25NO
Canonical SMILES:  CCCN(C1CCc2c(C1)c(O)ccc2)CCC
Standard InCHI:  InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
Standard InCHIKey:  ASXGJMSKWNBENU-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2226

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 0.8699 NPC8305
High Similarity 0.8699 NPC268763
High Similarity 0.8699 NPC66177
High Similarity 0.856 NPC89769
High Similarity 0.856 NPC259665
High Similarity 0.856 NPC126859
Intermediate Similarity 0.848 NPC124802
Intermediate Similarity 0.814 NPC149379
Intermediate Similarity 0.8125 NPC289381
Intermediate Similarity 0.8125 NPC155847
Intermediate Similarity 0.8 NPC245187
Intermediate Similarity 0.7946 NPC156313
Intermediate Similarity 0.7845 NPC117115
Intermediate Similarity 0.7826 NPC68055
Intermediate Similarity 0.7795 NPC307020
Intermediate Similarity 0.7714 NPC476151
Intermediate Similarity 0.7712 NPC151477
Intermediate Similarity 0.7712 NPC320439
Intermediate Similarity 0.7679 NPC76938
Intermediate Similarity 0.7672 NPC168393
Intermediate Similarity 0.7672 NPC233827
Intermediate Similarity 0.7669 NPC325568
Intermediate Similarity 0.7667 NPC13482
Intermediate Similarity 0.7647 NPC24101
Intermediate Similarity 0.7647 NPC96224
Intermediate Similarity 0.7647 NPC211468
Intermediate Similarity 0.7647 NPC219233
Intermediate Similarity 0.7647 NPC170170
Intermediate Similarity 0.7632 NPC79241
Intermediate Similarity 0.7632 NPC6597
Intermediate Similarity 0.7632 NPC152097
Intermediate Similarity 0.7632 NPC32674
Intermediate Similarity 0.7627 NPC231705
Intermediate Similarity 0.7619 NPC321133
Intermediate Similarity 0.7611 NPC32714
Intermediate Similarity 0.7607 NPC238696
Intermediate Similarity 0.7606 NPC103379
Intermediate Similarity 0.7606 NPC477565
Intermediate Similarity 0.7603 NPC95716
Intermediate Similarity 0.7594 NPC302171
Intermediate Similarity 0.7594 NPC300020
Intermediate Similarity 0.7594 NPC33338
Intermediate Similarity 0.7591 NPC323123
Intermediate Similarity 0.7589 NPC210497
Intermediate Similarity 0.7589 NPC162314
Intermediate Similarity 0.7589 NPC306884
Intermediate Similarity 0.7589 NPC94139
Intermediate Similarity 0.7589 NPC3358
Intermediate Similarity 0.7589 NPC147284
Intermediate Similarity 0.7586 NPC252105
Intermediate Similarity 0.7583 NPC258056
Intermediate Similarity 0.7583 NPC58865
Intermediate Similarity 0.7581 NPC82963
Intermediate Similarity 0.7571 NPC185838
Intermediate Similarity 0.7568 NPC192
Intermediate Similarity 0.7565 NPC260775
Intermediate Similarity 0.7565 NPC299762
Intermediate Similarity 0.7565 NPC33675
Intermediate Similarity 0.7563 NPC142297
Intermediate Similarity 0.7561 NPC118202
Intermediate Similarity 0.7554 NPC297322
Intermediate Similarity 0.7545 NPC27974
Intermediate Similarity 0.7544 NPC259512
Intermediate Similarity 0.7544 NPC312132
Intermediate Similarity 0.7541 NPC46940
Intermediate Similarity 0.7541 NPC250323
Intermediate Similarity 0.754 NPC268572
Intermediate Similarity 0.7522 NPC152415
Intermediate Similarity 0.7521 NPC474149
Intermediate Similarity 0.7521 NPC141782
Intermediate Similarity 0.7521 NPC178902
Intermediate Similarity 0.7521 NPC132720
Intermediate Similarity 0.752 NPC311737
Intermediate Similarity 0.752 NPC137096
Intermediate Similarity 0.752 NPC283468
Intermediate Similarity 0.752 NPC38458
Intermediate Similarity 0.75 NPC317254
Intermediate Similarity 0.75 NPC153690
Intermediate Similarity 0.75 NPC248396
Intermediate Similarity 0.75 NPC129373
Intermediate Similarity 0.75 NPC11554
Intermediate Similarity 0.75 NPC70677
Intermediate Similarity 0.75 NPC12931
Intermediate Similarity 0.75 NPC48730
Intermediate Similarity 0.75 NPC231150
Intermediate Similarity 0.75 NPC72729
Intermediate Similarity 0.75 NPC228400
Intermediate Similarity 0.75 NPC214200
Intermediate Similarity 0.75 NPC130756
Intermediate Similarity 0.748 NPC715
Intermediate Similarity 0.7479 NPC21594
Intermediate Similarity 0.7479 NPC67250
Intermediate Similarity 0.7479 NPC155072
Intermediate Similarity 0.7478 NPC475078
Intermediate Similarity 0.7465 NPC179825
Intermediate Similarity 0.7465 NPC191376
Intermediate Similarity 0.7465 NPC321505
Intermediate Similarity 0.746 NPC122009
Intermediate Similarity 0.746 NPC85276
Intermediate Similarity 0.7459 NPC470770
Intermediate Similarity 0.7459 NPC77772
Intermediate Similarity 0.7459 NPC176279
Intermediate Similarity 0.7459 NPC260323
Intermediate Similarity 0.7459 NPC266937
Intermediate Similarity 0.7458 NPC475580
Intermediate Similarity 0.7455 NPC407
Intermediate Similarity 0.7455 NPC307235
Intermediate Similarity 0.7445 NPC193528
Intermediate Similarity 0.7438 NPC65855
Intermediate Similarity 0.7438 NPC292758
Intermediate Similarity 0.7436 NPC12221
Intermediate Similarity 0.7434 NPC55903
Intermediate Similarity 0.7434 NPC271440
Intermediate Similarity 0.7419 NPC142599
Intermediate Similarity 0.7419 NPC195922
Intermediate Similarity 0.7419 NPC107240
Intermediate Similarity 0.7414 NPC125732
Intermediate Similarity 0.7413 NPC135538
Intermediate Similarity 0.7413 NPC147390
Intermediate Similarity 0.7413 NPC428
Intermediate Similarity 0.7413 NPC24233
Intermediate Similarity 0.7413 NPC476571
Intermediate Similarity 0.7413 NPC246587
Intermediate Similarity 0.7405 NPC318965
Intermediate Similarity 0.7398 NPC177962
Intermediate Similarity 0.7398 NPC62867
Intermediate Similarity 0.7395 NPC471350
Intermediate Similarity 0.7395 NPC47284
Intermediate Similarity 0.7395 NPC138942
Intermediate Similarity 0.7391 NPC202986
Intermediate Similarity 0.7388 NPC257390
Intermediate Similarity 0.7383 NPC166014
Intermediate Similarity 0.7383 NPC27410
Intermediate Similarity 0.7373 NPC168829
Intermediate Similarity 0.7373 NPC108497
Intermediate Similarity 0.7364 NPC155393
Intermediate Similarity 0.7355 NPC233835
Intermediate Similarity 0.735 NPC211885
Intermediate Similarity 0.735 NPC225506
Intermediate Similarity 0.735 NPC294741
Intermediate Similarity 0.7347 NPC110416
Intermediate Similarity 0.7347 NPC5238
Intermediate Similarity 0.7347 NPC276588
Intermediate Similarity 0.7347 NPC189266
Intermediate Similarity 0.7347 NPC2413
Intermediate Similarity 0.7347 NPC295691
Intermediate Similarity 0.7347 NPC184026
Intermediate Similarity 0.7347 NPC278799
Intermediate Similarity 0.7347 NPC207757
Intermediate Similarity 0.7347 NPC204828
Intermediate Similarity 0.7347 NPC469817
Intermediate Similarity 0.7347 NPC127674
Intermediate Similarity 0.7347 NPC172765
Intermediate Similarity 0.7347 NPC54379
Intermediate Similarity 0.7347 NPC193949
Intermediate Similarity 0.7347 NPC39701
Intermediate Similarity 0.7347 NPC249797
Intermediate Similarity 0.7345 NPC306074
Intermediate Similarity 0.7333 NPC53740
Intermediate Similarity 0.7333 NPC271274
Intermediate Similarity 0.7328 NPC77492
Intermediate Similarity 0.7328 NPC225464
Intermediate Similarity 0.7321 NPC177420
Intermediate Similarity 0.7321 NPC280347
Intermediate Similarity 0.7317 NPC322753
Intermediate Similarity 0.7317 NPC224527
Intermediate Similarity 0.7317 NPC151537
Intermediate Similarity 0.7311 NPC254965
Intermediate Similarity 0.7311 NPC323810
Intermediate Similarity 0.7311 NPC272029
Intermediate Similarity 0.7311 NPC288411
Intermediate Similarity 0.7311 NPC327811
Intermediate Similarity 0.7311 NPC475225
Intermediate Similarity 0.7308 NPC471314
Intermediate Similarity 0.7308 NPC471315
Intermediate Similarity 0.7304 NPC274678
Intermediate Similarity 0.7304 NPC26244
Intermediate Similarity 0.7304 NPC222146
Intermediate Similarity 0.7295 NPC202647
Intermediate Similarity 0.7295 NPC314187
Intermediate Similarity 0.7295 NPC316052
Intermediate Similarity 0.7295 NPC19808
Intermediate Similarity 0.7295 NPC33728
Intermediate Similarity 0.7293 NPC477839
Intermediate Similarity 0.7293 NPC17374
Intermediate Similarity 0.7288 NPC51015
Intermediate Similarity 0.7288 NPC80800
Intermediate Similarity 0.7288 NPC477685
Intermediate Similarity 0.7286 NPC470925
Intermediate Similarity 0.7285 NPC1229
Intermediate Similarity 0.7281 NPC29373
Intermediate Similarity 0.728 NPC268160
Intermediate Similarity 0.728 NPC471534
Intermediate Similarity 0.7279 NPC477564
Intermediate Similarity 0.7279 NPC2295
Intermediate Similarity 0.7273 NPC150837
Intermediate Similarity 0.7273 NPC286904
Intermediate Similarity 0.7273 NPC476444
Intermediate Similarity 0.7266 NPC283760
Intermediate Similarity 0.7265 NPC92730

Drug Structure

External Identifiers

TTD   DNC001650
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   1220
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  247.19
ALogP  -1.1109
MLogP  3
XLogP  3.738
HDA  1
HBD  1
Rotatable Bonds  8
TPSA  23.47
RO5 Violation  0