Drug Information

Drug ID:  NPD554
Drug Name:  
Molecular Formula:  C11H15NO2
Canonical SMILES:  CNC(Cc1ccc2c(c1)OCO2)C
Standard InCHI:  InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
Standard InCHIKey:  SHXWCVYOXRDMCX-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD554

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 0.912 NPC298486
High Similarity 0.879 NPC120075
High Similarity 0.8594 NPC211992
Intermediate Similarity 0.8496 NPC262641
Intermediate Similarity 0.8467 NPC253429
Intermediate Similarity 0.8394 NPC7018
Intermediate Similarity 0.8346 NPC291847
Intermediate Similarity 0.8321 NPC140359
Intermediate Similarity 0.8321 NPC13020
Intermediate Similarity 0.8309 NPC160692
Intermediate Similarity 0.8306 NPC21890
Intermediate Similarity 0.8264 NPC475959
Intermediate Similarity 0.8226 NPC31279
Intermediate Similarity 0.8188 NPC11147
Intermediate Similarity 0.8148 NPC469977
Intermediate Similarity 0.8145 NPC127326
Intermediate Similarity 0.8129 NPC416184
Intermediate Similarity 0.812 NPC105513
Intermediate Similarity 0.8112 NPC294249
Intermediate Similarity 0.8108 NPC292003
Intermediate Similarity 0.8105 NPC86144
Intermediate Similarity 0.8105 NPC304659
Intermediate Similarity 0.8102 NPC118419
Intermediate Similarity 0.8092 NPC189470
Intermediate Similarity 0.8088 NPC470706
Intermediate Similarity 0.8074 NPC157740
Intermediate Similarity 0.8074 NPC191302
Intermediate Similarity 0.8074 NPC99798
Intermediate Similarity 0.8065 NPC97811
Intermediate Similarity 0.8056 NPC145304
Intermediate Similarity 0.8028 NPC323204
Intermediate Similarity 0.8015 NPC246974
Intermediate Similarity 0.8015 NPC147247
Intermediate Similarity 0.8 NPC156944
Intermediate Similarity 0.8 NPC251466
Intermediate Similarity 0.7985 NPC300955
Intermediate Similarity 0.7959 NPC207824
Intermediate Similarity 0.7959 NPC60538
Intermediate Similarity 0.7943 NPC252107
Intermediate Similarity 0.7941 NPC41331
Intermediate Similarity 0.7941 NPC291449
Intermediate Similarity 0.7941 NPC172403
Intermediate Similarity 0.7933 NPC216459
Intermediate Similarity 0.7933 NPC78733
Intermediate Similarity 0.7933 NPC138487
Intermediate Similarity 0.7933 NPC41178
Intermediate Similarity 0.7926 NPC170583
Intermediate Similarity 0.7926 NPC246133
Intermediate Similarity 0.7926 NPC71105
Intermediate Similarity 0.7926 NPC182147
Intermediate Similarity 0.7926 NPC152186
Intermediate Similarity 0.7926 NPC207541
Intermediate Similarity 0.7919 NPC233029
Intermediate Similarity 0.7919 NPC148898
Intermediate Similarity 0.7919 NPC210148
Intermediate Similarity 0.7902 NPC66518
Intermediate Similarity 0.7899 NPC326599
Intermediate Similarity 0.7899 NPC329595
Intermediate Similarity 0.7881 NPC37205
Intermediate Similarity 0.7881 NPC160931
Intermediate Similarity 0.7881 NPC146288
Intermediate Similarity 0.7872 NPC145446
Intermediate Similarity 0.7872 NPC99078
Intermediate Similarity 0.7872 NPC137172
Intermediate Similarity 0.7863 NPC85276
Intermediate Similarity 0.7857 NPC167096
Intermediate Similarity 0.7852 NPC76213
Intermediate Similarity 0.7852 NPC277669
Intermediate Similarity 0.7842 NPC318862
Intermediate Similarity 0.7842 NPC217574
Intermediate Similarity 0.7838 NPC211296
Intermediate Similarity 0.7834 NPC6152
Intermediate Similarity 0.7834 NPC152212
Intermediate Similarity 0.7832 NPC314682
Intermediate Similarity 0.7826 NPC160193
Intermediate Similarity 0.7823 NPC42383
Intermediate Similarity 0.7817 NPC95366
Intermediate Similarity 0.7817 NPC248505
Intermediate Similarity 0.7817 NPC220923
Intermediate Similarity 0.7817 NPC225745
Intermediate Similarity 0.7817 NPC470707
Intermediate Similarity 0.7817 NPC254610
Intermediate Similarity 0.7817 NPC28641
Intermediate Similarity 0.7817 NPC193528
Intermediate Similarity 0.7817 NPC194359
Intermediate Similarity 0.7803 NPC119949
Intermediate Similarity 0.7801 NPC277042
Intermediate Similarity 0.7801 NPC180647
Intermediate Similarity 0.7801 NPC96406
Intermediate Similarity 0.7801 NPC136330
Intermediate Similarity 0.7801 NPC255817
Intermediate Similarity 0.7801 NPC73883
Intermediate Similarity 0.7801 NPC230698
Intermediate Similarity 0.7801 NPC205178
Intermediate Similarity 0.7801 NPC196609
Intermediate Similarity 0.7801 NPC251454
Intermediate Similarity 0.7785 NPC223125
Intermediate Similarity 0.7778 NPC213206
Intermediate Similarity 0.7778 NPC188163
Intermediate Similarity 0.7778 NPC328750
Intermediate Similarity 0.7778 NPC474915
Intermediate Similarity 0.777 NPC476570
Intermediate Similarity 0.777 NPC59907
Intermediate Similarity 0.777 NPC37144
Intermediate Similarity 0.7763 NPC234392
Intermediate Similarity 0.7763 NPC31311
Intermediate Similarity 0.7752 NPC26524
Intermediate Similarity 0.7744 NPC344161
Intermediate Similarity 0.7742 NPC292792
Intermediate Similarity 0.7737 NPC301713
Intermediate Similarity 0.773 NPC103947
Intermediate Similarity 0.773 NPC45783
Intermediate Similarity 0.773 NPC94280
Intermediate Similarity 0.773 NPC193673
Intermediate Similarity 0.773 NPC328419
Intermediate Similarity 0.773 NPC159150
Intermediate Similarity 0.7727 NPC266753
Intermediate Similarity 0.7727 NPC232924
Intermediate Similarity 0.7727 NPC477559
Intermediate Similarity 0.7727 NPC306902
Intermediate Similarity 0.7727 NPC160298
Intermediate Similarity 0.7718 NPC470088
Intermediate Similarity 0.7708 NPC77572
Intermediate Similarity 0.7697 NPC93593
Intermediate Similarity 0.7688 NPC477558
Intermediate Similarity 0.7682 NPC223124
Intermediate Similarity 0.7681 NPC153990
Intermediate Similarity 0.7676 NPC475828
Intermediate Similarity 0.7667 NPC13397
Intermediate Similarity 0.7662 NPC477080
Intermediate Similarity 0.7662 NPC106786
Intermediate Similarity 0.7662 NPC111485
Intermediate Similarity 0.7655 NPC204546
Intermediate Similarity 0.7654 NPC267408
Intermediate Similarity 0.7652 NPC212643
Intermediate Similarity 0.7652 NPC199209
Intermediate Similarity 0.7652 NPC33271
Intermediate Similarity 0.7647 NPC217277
Intermediate Similarity 0.7647 NPC170503
Intermediate Similarity 0.7647 NPC126519
Intermediate Similarity 0.7647 NPC203784
Intermediate Similarity 0.764 NPC112575
Intermediate Similarity 0.7632 NPC2295
Intermediate Similarity 0.7632 NPC477564
Intermediate Similarity 0.763 NPC80241
Intermediate Similarity 0.763 NPC301641
Intermediate Similarity 0.7628 NPC218614
Intermediate Similarity 0.7622 NPC231884
Intermediate Similarity 0.7622 NPC42793
Intermediate Similarity 0.7622 NPC167944
Intermediate Similarity 0.7613 NPC97072
Intermediate Similarity 0.7613 NPC215829
Intermediate Similarity 0.7607 NPC474506
Intermediate Similarity 0.7607 NPC32413
Intermediate Similarity 0.7606 NPC473463
Intermediate Similarity 0.7593 NPC23219
Intermediate Similarity 0.7582 NPC80129
Intermediate Similarity 0.7582 NPC187022
Intermediate Similarity 0.7582 NPC76079
Intermediate Similarity 0.7581 NPC12714
Intermediate Similarity 0.7581 NPC310905
Intermediate Similarity 0.758 NPC238530
Intermediate Similarity 0.758 NPC225774
Intermediate Similarity 0.758 NPC232514
Intermediate Similarity 0.758 NPC276944
Intermediate Similarity 0.7576 NPC111225
Intermediate Similarity 0.7568 NPC130926
Intermediate Similarity 0.7568 NPC469978
Intermediate Similarity 0.7568 NPC185838
Intermediate Similarity 0.7564 NPC24954
Intermediate Similarity 0.7559 NPC186469
Intermediate Similarity 0.7551 NPC136860
Intermediate Similarity 0.7551 NPC128019
Intermediate Similarity 0.7551 NPC476567
Intermediate Similarity 0.7546 NPC470879
Intermediate Similarity 0.7546 NPC258695
Intermediate Similarity 0.7537 NPC69670
Intermediate Similarity 0.7536 NPC320242
Intermediate Similarity 0.7532 NPC24264
Intermediate Similarity 0.7532 NPC219341
Intermediate Similarity 0.7532 NPC476432
Intermediate Similarity 0.7518 NPC249788
Intermediate Similarity 0.7516 NPC4669
Intermediate Similarity 0.7516 NPC59567
Intermediate Similarity 0.7515 NPC135772
Intermediate Similarity 0.75 NPC4304
Intermediate Similarity 0.75 NPC131204
Intermediate Similarity 0.75 NPC301050
Intermediate Similarity 0.75 NPC155442
Intermediate Similarity 0.75 NPC477561
Intermediate Similarity 0.75 NPC165797
Intermediate Similarity 0.75 NPC476574
Intermediate Similarity 0.75 NPC312918
Intermediate Similarity 0.7484 NPC247389
Intermediate Similarity 0.7484 NPC252960
Intermediate Similarity 0.7484 NPC298979
Intermediate Similarity 0.7483 NPC219162
Intermediate Similarity 0.7483 NPC284855
Intermediate Similarity 0.7483 NPC282477
Intermediate Similarity 0.7482 NPC323775

Drug Structure

External Identifiers

TTD   DNC008888
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   1615
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  193.11
ALogP  -0.5575
MLogP  2.34
XLogP  1.956
HDA  1
HBD  1
Rotatable Bonds  5
TPSA  30.49
RO5 Violation  0