Drug Information

Drug ID:  NPD1408
Drug Name:  
Molecular Formula:  C14H21NO3
Canonical SMILES:  CCN(CCOc1cccc2c1OCCO2)CC
Standard InCHI:  InChI=1S/C14H21NO3/c1-3-15(4-2)8-9-16-12-6-5-7-13-14(12)18-11-10-17-13/h5-7H,3-4,8-11H2,1-2H3
Standard InCHIKey:  FUQARLGVJBZNAE-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1408

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 0.8349 NPC313918
Intermediate Similarity 0.819 NPC95977
Intermediate Similarity 0.7759 NPC307875
Intermediate Similarity 0.7706 NPC302546
Intermediate Similarity 0.7692 NPC41594
Intermediate Similarity 0.7626 NPC110337
Intermediate Similarity 0.7619 NPC276195
Intermediate Similarity 0.7615 NPC47422
Intermediate Similarity 0.7542 NPC232654
Intermediate Similarity 0.7542 NPC473653
Intermediate Similarity 0.7523 NPC206876
Intermediate Similarity 0.7521 NPC203924
Intermediate Similarity 0.7519 NPC25817
Intermediate Similarity 0.7519 NPC221090
Intermediate Similarity 0.75 NPC261661
Intermediate Similarity 0.75 NPC152722
Intermediate Similarity 0.748 NPC199023
Intermediate Similarity 0.748 NPC472596
Intermediate Similarity 0.7479 NPC124712
Intermediate Similarity 0.7442 NPC192810
Intermediate Similarity 0.7442 NPC217854
Intermediate Similarity 0.7405 NPC298845
Intermediate Similarity 0.7398 NPC204120
Intermediate Similarity 0.7372 NPC113236
Intermediate Similarity 0.7372 NPC214036
Intermediate Similarity 0.7364 NPC194626
Intermediate Similarity 0.736 NPC123948
Intermediate Similarity 0.7355 NPC165386
Intermediate Similarity 0.7348 NPC37074
Intermediate Similarity 0.7328 NPC314803
Intermediate Similarity 0.7308 NPC108545
Intermediate Similarity 0.7302 NPC9248
Intermediate Similarity 0.7293 NPC247146
Intermediate Similarity 0.7293 NPC31707
Intermediate Similarity 0.7281 NPC16649
Intermediate Similarity 0.7273 NPC469622
Intermediate Similarity 0.7273 NPC171533
Intermediate Similarity 0.7273 NPC189589
Intermediate Similarity 0.7252 NPC105513
Intermediate Similarity 0.7244 NPC228907
Intermediate Similarity 0.7239 NPC262641
Intermediate Similarity 0.7218 NPC474119
Intermediate Similarity 0.7203 NPC473934
Intermediate Similarity 0.719 NPC258171
Intermediate Similarity 0.7188 NPC214289
Intermediate Similarity 0.7188 NPC254625
Intermediate Similarity 0.7188 NPC475961
Intermediate Similarity 0.7188 NPC15805
Intermediate Similarity 0.7185 NPC60756
Intermediate Similarity 0.7168 NPC318429
Intermediate Similarity 0.7165 NPC151617
Intermediate Similarity 0.7165 NPC76915
Intermediate Similarity 0.7165 NPC52464
Intermediate Similarity 0.7165 NPC304208
Intermediate Similarity 0.7164 NPC210674
Intermediate Similarity 0.7154 NPC235166
Intermediate Similarity 0.7154 NPC106141
Intermediate Similarity 0.7143 NPC244364
Intermediate Similarity 0.7143 NPC127604
Intermediate Similarity 0.7133 NPC329640
Intermediate Similarity 0.7132 NPC469698
Intermediate Similarity 0.7132 NPC473412
Intermediate Similarity 0.7132 NPC287780
Intermediate Similarity 0.7111 NPC470258
Intermediate Similarity 0.7111 NPC226788
Intermediate Similarity 0.7111 NPC3439
Intermediate Similarity 0.7111 NPC190629
Intermediate Similarity 0.7111 NPC273295
Intermediate Similarity 0.7111 NPC202582
Intermediate Similarity 0.7111 NPC222004
Intermediate Similarity 0.7111 NPC285339
Intermediate Similarity 0.7111 NPC218856
Intermediate Similarity 0.7111 NPC210623
Intermediate Similarity 0.7109 NPC474612
Intermediate Similarity 0.7109 NPC63083
Intermediate Similarity 0.7099 NPC126216
Intermediate Similarity 0.7099 NPC228875
Intermediate Similarity 0.7099 NPC105147
Intermediate Similarity 0.7099 NPC288238
Intermediate Similarity 0.709 NPC194841
Intermediate Similarity 0.709 NPC469621
Intermediate Similarity 0.709 NPC210355
Intermediate Similarity 0.709 NPC291847
Intermediate Similarity 0.708 NPC162093
Intermediate Similarity 0.7077 NPC205850
Intermediate Similarity 0.7077 NPC166759
Intermediate Similarity 0.7059 NPC307042
Intermediate Similarity 0.7059 NPC19242
Intermediate Similarity 0.7059 NPC79184
Intermediate Similarity 0.7059 NPC472338
Intermediate Similarity 0.7059 NPC208769
Intermediate Similarity 0.7059 NPC476399
Intermediate Similarity 0.7054 NPC308217
Intermediate Similarity 0.7054 NPC172253
Intermediate Similarity 0.7054 NPC59561
Intermediate Similarity 0.7049 NPC35543
Intermediate Similarity 0.7045 NPC255253
Intermediate Similarity 0.7037 NPC474651
Intermediate Similarity 0.7037 NPC474623
Intermediate Similarity 0.7031 NPC259638
Intermediate Similarity 0.7031 NPC33271
Intermediate Similarity 0.7029 NPC49074
Intermediate Similarity 0.7029 NPC263064
Intermediate Similarity 0.7029 NPC60982
Intermediate Similarity 0.7023 NPC75713
Intermediate Similarity 0.7023 NPC477886
Intermediate Similarity 0.7023 NPC145780
Intermediate Similarity 0.7016 NPC247871
Intermediate Similarity 0.7015 NPC50683
Intermediate Similarity 0.7015 NPC112571
Intermediate Similarity 0.7015 NPC285725
Intermediate Similarity 0.7007 NPC469625
Intermediate Similarity 0.7007 NPC30043
Intermediate Similarity 0.7007 NPC469613
Intermediate Similarity 0.7007 NPC472597
Intermediate Similarity 0.7 NPC229401
Intermediate Similarity 0.7 NPC222175
Intermediate Similarity 0.7 NPC474565
Remote Similarity 0.6992 NPC163019
Remote Similarity 0.6992 NPC228972
Remote Similarity 0.6992 NPC1744
Remote Similarity 0.6992 NPC122792
Remote Similarity 0.6992 NPC245115
Remote Similarity 0.6985 NPC474227
Remote Similarity 0.6983 NPC114325
Remote Similarity 0.6978 NPC474478
Remote Similarity 0.6978 NPC170694
Remote Similarity 0.6978 NPC317380
Remote Similarity 0.697 NPC270326
Remote Similarity 0.697 NPC473411
Remote Similarity 0.697 NPC262253
Remote Similarity 0.697 NPC71579
Remote Similarity 0.6963 NPC216836
Remote Similarity 0.6963 NPC474670
Remote Similarity 0.696 NPC55300
Remote Similarity 0.6959 NPC474560
Remote Similarity 0.6957 NPC160991
Remote Similarity 0.6957 NPC7903
Remote Similarity 0.6957 NPC299144
Remote Similarity 0.6957 NPC5423
Remote Similarity 0.6957 NPC184447
Remote Similarity 0.6957 NPC137669
Remote Similarity 0.6957 NPC35932
Remote Similarity 0.6957 NPC16208
Remote Similarity 0.6953 NPC193067
Remote Similarity 0.695 NPC296898
Remote Similarity 0.6944 NPC244338
Remote Similarity 0.694 NPC27352
Remote Similarity 0.694 NPC320242
Remote Similarity 0.694 NPC136112
Remote Similarity 0.694 NPC141739
Remote Similarity 0.6937 NPC125306
Remote Similarity 0.6935 NPC82016
Remote Similarity 0.6934 NPC220935
Remote Similarity 0.6934 NPC469614
Remote Similarity 0.6934 NPC469612
Remote Similarity 0.6929 NPC195022
Remote Similarity 0.6929 NPC470236
Remote Similarity 0.6929 NPC112246
Remote Similarity 0.6929 NPC311430
Remote Similarity 0.6929 NPC469808
Remote Similarity 0.6929 NPC112939
Remote Similarity 0.6929 NPC121812
Remote Similarity 0.6929 NPC142319
Remote Similarity 0.6929 NPC224941
Remote Similarity 0.6929 NPC61946
Remote Similarity 0.6929 NPC470356
Remote Similarity 0.6929 NPC94750
Remote Similarity 0.6929 NPC474206
Remote Similarity 0.6923 NPC20674
Remote Similarity 0.6923 NPC119949
Remote Similarity 0.6917 NPC282496
Remote Similarity 0.6917 NPC95168
Remote Similarity 0.6917 NPC233526
Remote Similarity 0.6912 NPC19694
Remote Similarity 0.6912 NPC222127
Remote Similarity 0.6912 NPC63179
Remote Similarity 0.6912 NPC474616
Remote Similarity 0.6912 NPC82862
Remote Similarity 0.6906 NPC475840
Remote Similarity 0.6906 NPC168059
Remote Similarity 0.6906 NPC69513
Remote Similarity 0.6906 NPC233018
Remote Similarity 0.6906 NPC215833
Remote Similarity 0.6906 NPC241341
Remote Similarity 0.6906 NPC229442
Remote Similarity 0.6906 NPC36437
Remote Similarity 0.6905 NPC165646
Remote Similarity 0.6903 NPC474858
Remote Similarity 0.6903 NPC329717
Remote Similarity 0.6894 NPC49341
Remote Similarity 0.6889 NPC186845
Remote Similarity 0.6889 NPC110677
Remote Similarity 0.6889 NPC88297
Remote Similarity 0.6889 NPC9891
Remote Similarity 0.6884 NPC474238
Remote Similarity 0.6884 NPC82503
Remote Similarity 0.688 NPC2682
Remote Similarity 0.6879 NPC306441
Remote Similarity 0.6879 NPC162659

Drug Structure

External Identifiers

TTD   DIB007571
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   200882
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  251.15
ALogP  0.3027
MLogP  2.56
XLogP  1.953
HDA  1
HBD  0
Rotatable Bonds  8
TPSA  30.93
RO5 Violation  0