Drug Information

Drug ID:  NPD1372
Drug Name:  
Molecular Formula:  C14H19NO2
Canonical SMILES:  COc1ccc2c(c1O[C@@H]1CNCC1)CCC2
Standard InCHI:  InChI=1S/C14H19NO2/c1-16-13-6-5-10-3-2-4-12(10)14(13)17-11-7-8-15-9-11/h5-6,11,15H,2-4,7-9H2,1H3/t11-/m0/s1
Standard InCHIKey:  QDJAYXYEXHVXJV-NSHDSACASA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1372

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 0.8252 NPC318591
Intermediate Similarity 0.8252 NPC231163
Intermediate Similarity 0.8162 NPC298486
Intermediate Similarity 0.8116 NPC320242
Intermediate Similarity 0.8116 NPC136112
Intermediate Similarity 0.8116 NPC141739
Intermediate Similarity 0.7852 NPC120075
Intermediate Similarity 0.7847 NPC160692
Intermediate Similarity 0.7838 NPC204546
Intermediate Similarity 0.7799 NPC293871
Intermediate Similarity 0.7799 NPC124433
Intermediate Similarity 0.7778 NPC97870
Intermediate Similarity 0.7778 NPC307123
Intermediate Similarity 0.7778 NPC247018
Intermediate Similarity 0.7755 NPC253429
Intermediate Similarity 0.7698 NPC211992
Intermediate Similarity 0.7639 NPC262641
Intermediate Similarity 0.7595 NPC37205
Intermediate Similarity 0.7595 NPC160931
Intermediate Similarity 0.7589 NPC328267
Intermediate Similarity 0.7534 NPC118419
Intermediate Similarity 0.7517 NPC160193
Intermediate Similarity 0.75 NPC258171
Intermediate Similarity 0.7484 NPC180756
Intermediate Similarity 0.7484 NPC323443
Intermediate Similarity 0.7483 NPC323204
Intermediate Similarity 0.7469 NPC218614
Intermediate Similarity 0.7468 NPC2295
Intermediate Similarity 0.7468 NPC477564
Intermediate Similarity 0.7466 NPC329595
Intermediate Similarity 0.7466 NPC326599
Intermediate Similarity 0.7465 NPC13020
Intermediate Similarity 0.7465 NPC217277
Intermediate Similarity 0.7465 NPC140359
Intermediate Similarity 0.7438 NPC65490
Intermediate Similarity 0.7438 NPC148014
Intermediate Similarity 0.7438 NPC315707
Intermediate Similarity 0.7438 NPC40389
Intermediate Similarity 0.7438 NPC129603
Intermediate Similarity 0.7438 NPC78359
Intermediate Similarity 0.7426 NPC26524
Intermediate Similarity 0.7413 NPC105513
Intermediate Similarity 0.7403 NPC130926
Intermediate Similarity 0.7383 NPC11147
Intermediate Similarity 0.7379 NPC98745
Intermediate Similarity 0.7355 NPC473934
Intermediate Similarity 0.7346 NPC18402
Intermediate Similarity 0.7338 NPC294249
Intermediate Similarity 0.7333 NPC145446
Intermediate Similarity 0.7333 NPC252960
Intermediate Similarity 0.7333 NPC7018
Intermediate Similarity 0.7333 NPC137172
Intermediate Similarity 0.7325 NPC207824
Intermediate Similarity 0.7325 NPC60538
Intermediate Similarity 0.7317 NPC2770
Intermediate Similarity 0.7317 NPC39103
Intermediate Similarity 0.7312 NPC78733
Intermediate Similarity 0.7297 NPC318862
Intermediate Similarity 0.7296 NPC114124
Intermediate Similarity 0.7296 NPC148898
Intermediate Similarity 0.7296 NPC206372
Intermediate Similarity 0.7296 NPC203424
Intermediate Similarity 0.7294 NPC267408
Intermediate Similarity 0.729 NPC145304
Intermediate Similarity 0.7285 NPC193528
Intermediate Similarity 0.7285 NPC248505
Intermediate Similarity 0.7285 NPC95366
Intermediate Similarity 0.7279 NPC55300
Intermediate Similarity 0.7273 NPC292792
Intermediate Similarity 0.7267 NPC96406
Intermediate Similarity 0.7267 NPC170503
Intermediate Similarity 0.7267 NPC126519
Intermediate Similarity 0.7267 NPC203784
Intermediate Similarity 0.726 NPC172403
Intermediate Similarity 0.726 NPC291847
Intermediate Similarity 0.7239 NPC158900
Intermediate Similarity 0.7233 NPC277669
Intermediate Similarity 0.7233 NPC76213
Intermediate Similarity 0.723 NPC476570
Intermediate Similarity 0.7226 NPC165646
Intermediate Similarity 0.7212 NPC247972
Intermediate Similarity 0.7206 NPC137685
Intermediate Similarity 0.7203 NPC65933
Intermediate Similarity 0.7203 NPC312713
Intermediate Similarity 0.7203 NPC126935
Intermediate Similarity 0.7203 NPC57268
Intermediate Similarity 0.7203 NPC216929
Intermediate Similarity 0.7203 NPC172676
Intermediate Similarity 0.72 NPC103947
Intermediate Similarity 0.72 NPC328419
Intermediate Similarity 0.72 NPC159150
Intermediate Similarity 0.72 NPC45783
Intermediate Similarity 0.72 NPC94280
Intermediate Similarity 0.72 NPC193673
Intermediate Similarity 0.7197 NPC253883
Intermediate Similarity 0.7197 NPC16107
Intermediate Similarity 0.7197 NPC476144
Intermediate Similarity 0.7197 NPC51957
Intermediate Similarity 0.7197 NPC210437
Intermediate Similarity 0.7197 NPC476151
Intermediate Similarity 0.7197 NPC106295
Intermediate Similarity 0.7197 NPC90844
Intermediate Similarity 0.7197 NPC95075
Intermediate Similarity 0.7193 NPC99179
Intermediate Similarity 0.719 NPC314682
Intermediate Similarity 0.7181 NPC217574
Intermediate Similarity 0.7174 NPC303522
Intermediate Similarity 0.7172 NPC34902
Intermediate Similarity 0.7172 NPC121783
Intermediate Similarity 0.7172 NPC18449
Intermediate Similarity 0.7171 NPC194359
Intermediate Similarity 0.7171 NPC28641
Intermediate Similarity 0.717 NPC274026
Intermediate Similarity 0.7169 NPC86144
Intermediate Similarity 0.7169 NPC124657
Intermediate Similarity 0.7169 NPC304659
Intermediate Similarity 0.7163 NPC329980
Intermediate Similarity 0.716 NPC147091
Intermediate Similarity 0.7152 NPC475828
Intermediate Similarity 0.7152 NPC59907
Intermediate Similarity 0.7152 NPC37144
Intermediate Similarity 0.7152 NPC90083
Intermediate Similarity 0.7152 NPC170779
Intermediate Similarity 0.7152 NPC7467
Intermediate Similarity 0.7152 NPC475393
Intermediate Similarity 0.7143 NPC99798
Intermediate Similarity 0.7143 NPC188163
Intermediate Similarity 0.7143 NPC157740
Intermediate Similarity 0.7143 NPC474915
Intermediate Similarity 0.7143 NPC191302
Intermediate Similarity 0.7143 NPC213206
Intermediate Similarity 0.7143 NPC328750
Intermediate Similarity 0.7134 NPC165797
Intermediate Similarity 0.7133 NPC230219
Intermediate Similarity 0.7133 NPC267064
Intermediate Similarity 0.7126 NPC284842
Intermediate Similarity 0.7124 NPC210086
Intermediate Similarity 0.7121 NPC310905
Intermediate Similarity 0.7121 NPC12714
Intermediate Similarity 0.7111 NPC186469
Intermediate Similarity 0.7108 NPC180306
Intermediate Similarity 0.7107 NPC103379
Intermediate Similarity 0.7107 NPC219162
Intermediate Similarity 0.7107 NPC211296
Intermediate Similarity 0.7107 NPC477565
Intermediate Similarity 0.7105 NPC167944
Intermediate Similarity 0.7105 NPC231884
Intermediate Similarity 0.7105 NPC42793
Intermediate Similarity 0.7105 NPC474139
Intermediate Similarity 0.7105 NPC131204
Intermediate Similarity 0.7105 NPC301050
Intermediate Similarity 0.7105 NPC469808
Intermediate Similarity 0.7099 NPC138487
Intermediate Similarity 0.7099 NPC93593
Intermediate Similarity 0.7099 NPC216459
Intermediate Similarity 0.7099 NPC41178
Intermediate Similarity 0.7095 NPC147247
Intermediate Similarity 0.7095 NPC246974
Intermediate Similarity 0.7095 NPC469977
Intermediate Similarity 0.709 NPC42383
Intermediate Similarity 0.7086 NPC26394
Intermediate Similarity 0.7083 NPC82533
Intermediate Similarity 0.7083 NPC266176
Intermediate Similarity 0.7083 NPC290759
Intermediate Similarity 0.7083 NPC158148
Intermediate Similarity 0.7081 NPC82285
Intermediate Similarity 0.7081 NPC133011
Intermediate Similarity 0.708 NPC31279
Intermediate Similarity 0.7075 NPC251466
Intermediate Similarity 0.7075 NPC236347
Intermediate Similarity 0.7075 NPC156944
Intermediate Similarity 0.7075 NPC301713
Intermediate Similarity 0.7075 NPC323775
Intermediate Similarity 0.7073 NPC59028
Intermediate Similarity 0.7073 NPC329640
Intermediate Similarity 0.7073 NPC92191
Intermediate Similarity 0.7059 NPC252107
Intermediate Similarity 0.7059 NPC97811
Intermediate Similarity 0.7059 NPC78047
Intermediate Similarity 0.7055 NPC300955
Intermediate Similarity 0.7055 NPC234392
Intermediate Similarity 0.7055 NPC190931
Intermediate Similarity 0.7055 NPC31311
Intermediate Similarity 0.7055 NPC146288
Intermediate Similarity 0.705 NPC165106
Intermediate Similarity 0.7048 NPC233650
Intermediate Similarity 0.7048 NPC189470
Intermediate Similarity 0.7044 NPC475959
Intermediate Similarity 0.7041 NPC75958
Intermediate Similarity 0.7039 NPC187616
Intermediate Similarity 0.7039 NPC474478
Intermediate Similarity 0.7039 NPC264956
Intermediate Similarity 0.7039 NPC49603
Intermediate Similarity 0.7039 NPC193026
Intermediate Similarity 0.7037 NPC475557
Intermediate Similarity 0.7034 NPC261661
Intermediate Similarity 0.7034 NPC71090
Intermediate Similarity 0.7032 NPC275150
Intermediate Similarity 0.703 NPC97072
Intermediate Similarity 0.703 NPC215829

Drug Structure

External Identifiers

TTD   DIB016463
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9794656
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  233.14
ALogP  -1.1047
MLogP  2.67
XLogP  2.371
HDA  1
HBD  1
Rotatable Bonds  4
TPSA  30.49
RO5 Violation  0