Drug Information

Drug ID:  NPD1033
Drug Name:  
Molecular Formula:  C13H16N2O
Canonical SMILES:  c1cnc2c(c1)OC1C3(C2)CCN(C3)CC1
Standard InCHI:  InChI=1S/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2
Standard InCHIKey:  SUPRUPHAEXPGPF-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1033

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 0.7989 NPC267928
Intermediate Similarity 0.7865 NPC19872
Intermediate Similarity 0.7838 NPC20249
Intermediate Similarity 0.7772 NPC219963
Intermediate Similarity 0.7766 NPC287208
Intermediate Similarity 0.7744 NPC475774
Intermediate Similarity 0.7737 NPC289786
Intermediate Similarity 0.7722 NPC476518
Intermediate Similarity 0.7704 NPC165349
Intermediate Similarity 0.7704 NPC274291
Intermediate Similarity 0.7704 NPC264166
Intermediate Similarity 0.7704 NPC47059
Intermediate Similarity 0.7704 NPC329708
Intermediate Similarity 0.7704 NPC118832
Intermediate Similarity 0.768 NPC14651
Intermediate Similarity 0.768 NPC121658
Intermediate Similarity 0.7676 NPC161887
Intermediate Similarity 0.7676 NPC266551
Intermediate Similarity 0.7653 NPC476138
Intermediate Similarity 0.7653 NPC245816
Intermediate Similarity 0.7644 NPC226202
Intermediate Similarity 0.7637 NPC111624
Intermediate Similarity 0.7632 NPC92111
Intermediate Similarity 0.7608 NPC314954
Intermediate Similarity 0.7579 NPC76748
Intermediate Similarity 0.7576 NPC472111
Intermediate Similarity 0.7556 NPC471178
Intermediate Similarity 0.7542 NPC177404
Intermediate Similarity 0.7538 NPC287437
Intermediate Similarity 0.7526 NPC296527
Intermediate Similarity 0.7525 NPC26679
Intermediate Similarity 0.7512 NPC290689
Intermediate Similarity 0.75 NPC133140
Intermediate Similarity 0.75 NPC195268
Intermediate Similarity 0.75 NPC469554
Intermediate Similarity 0.75 NPC288349
Intermediate Similarity 0.7488 NPC476287
Intermediate Similarity 0.7463 NPC185782
Intermediate Similarity 0.7463 NPC469589
Intermediate Similarity 0.7461 NPC307963
Intermediate Similarity 0.7461 NPC84853
Intermediate Similarity 0.7449 NPC476578
Intermediate Similarity 0.7449 NPC476582
Intermediate Similarity 0.7449 NPC4071
Intermediate Similarity 0.7444 NPC471177
Intermediate Similarity 0.7444 NPC59779
Intermediate Similarity 0.7444 NPC124542
Intermediate Similarity 0.7437 NPC285558
Intermediate Similarity 0.7437 NPC36229
Intermediate Similarity 0.7437 NPC476581
Intermediate Similarity 0.7437 NPC16452
Intermediate Similarity 0.743 NPC84508
Intermediate Similarity 0.7411 NPC176538
Intermediate Similarity 0.7411 NPC477019
Intermediate Similarity 0.7407 NPC284559
Intermediate Similarity 0.7403 NPC118511
Intermediate Similarity 0.7401 NPC26872
Intermediate Similarity 0.7396 NPC134079
Intermediate Similarity 0.7394 NPC470474
Intermediate Similarity 0.7385 NPC13880
Intermediate Similarity 0.7383 NPC180504
Intermediate Similarity 0.7376 NPC174672
Intermediate Similarity 0.7374 NPC232727
Intermediate Similarity 0.7363 NPC313189
Intermediate Similarity 0.7353 NPC296482
Intermediate Similarity 0.7353 NPC53069
Intermediate Similarity 0.7353 NPC202768
Intermediate Similarity 0.734 NPC167860
Intermediate Similarity 0.734 NPC123976
Intermediate Similarity 0.7327 NPC82548
Intermediate Similarity 0.7326 NPC211997
Intermediate Similarity 0.7323 NPC234197
Intermediate Similarity 0.7313 NPC323345
Intermediate Similarity 0.7313 NPC470164
Intermediate Similarity 0.7308 NPC263439
Intermediate Similarity 0.7306 NPC3715
Intermediate Similarity 0.7302 NPC118776
Intermediate Similarity 0.7296 NPC251090
Intermediate Similarity 0.7291 NPC174758
Intermediate Similarity 0.7286 NPC31930
Intermediate Similarity 0.7278 NPC26850
Intermediate Similarity 0.7277 NPC135549
Intermediate Similarity 0.7273 NPC203754
Intermediate Similarity 0.7273 NPC150048
Intermediate Similarity 0.7273 NPC134586
Intermediate Similarity 0.7268 NPC96405
Intermediate Similarity 0.7268 NPC171409
Intermediate Similarity 0.726 NPC314270
Intermediate Similarity 0.7256 NPC101543
Intermediate Similarity 0.7246 NPC470799
Intermediate Similarity 0.7246 NPC8022
Intermediate Similarity 0.724 NPC472434
Intermediate Similarity 0.7236 NPC329793
Intermediate Similarity 0.7236 NPC315957
Intermediate Similarity 0.7233 NPC471080
Intermediate Similarity 0.7233 NPC469592
Intermediate Similarity 0.722 NPC208284
Intermediate Similarity 0.7216 NPC220523
Intermediate Similarity 0.7208 NPC473053
Intermediate Similarity 0.7202 NPC74382
Intermediate Similarity 0.7202 NPC206251
Intermediate Similarity 0.7194 NPC198673
Intermediate Similarity 0.7186 NPC187558
Intermediate Similarity 0.7186 NPC123395
Intermediate Similarity 0.7184 NPC112206
Intermediate Similarity 0.7184 NPC251160
Intermediate Similarity 0.7184 NPC202605
Intermediate Similarity 0.7184 NPC472098
Intermediate Similarity 0.7167 NPC63562
Intermediate Similarity 0.7165 NPC224327
Intermediate Similarity 0.7151 NPC473764
Intermediate Similarity 0.7151 NPC314940
Intermediate Similarity 0.715 NPC121772
Intermediate Similarity 0.715 NPC162530
Intermediate Similarity 0.7143 NPC193267
Intermediate Similarity 0.7143 NPC283152
Intermediate Similarity 0.7143 NPC213530
Intermediate Similarity 0.7135 NPC284678
Intermediate Similarity 0.7107 NPC279401
Intermediate Similarity 0.7107 NPC79293
Intermediate Similarity 0.7105 NPC472168
Intermediate Similarity 0.7104 NPC324203
Intermediate Similarity 0.7104 NPC322976
Intermediate Similarity 0.7104 NPC63338
Intermediate Similarity 0.7104 NPC25899
Intermediate Similarity 0.7101 NPC264176
Intermediate Similarity 0.7101 NPC94157
Intermediate Similarity 0.7097 NPC1527
Intermediate Similarity 0.7095 NPC469594
Intermediate Similarity 0.709 NPC224764
Intermediate Similarity 0.7088 NPC132680
Intermediate Similarity 0.7088 NPC269919
Intermediate Similarity 0.7087 NPC5145
Intermediate Similarity 0.7083 NPC176127
Intermediate Similarity 0.7081 NPC274982
Intermediate Similarity 0.7077 NPC110741
Intermediate Similarity 0.7073 NPC475910
Intermediate Similarity 0.7068 NPC222592
Intermediate Similarity 0.7068 NPC168486
Intermediate Similarity 0.7065 NPC329747
Intermediate Similarity 0.7065 NPC48192
Intermediate Similarity 0.7064 NPC141053
Intermediate Similarity 0.7062 NPC292958
Intermediate Similarity 0.705 NPC168911
Intermediate Similarity 0.705 NPC239954
Intermediate Similarity 0.7048 NPC473513
Intermediate Similarity 0.7047 NPC84478
Intermediate Similarity 0.7045 NPC470404
Intermediate Similarity 0.7045 NPC470394
Intermediate Similarity 0.7045 NPC470403
Intermediate Similarity 0.7042 NPC216612
Intermediate Similarity 0.7028 NPC472099
Intermediate Similarity 0.7027 NPC469813
Intermediate Similarity 0.7027 NPC476446
Intermediate Similarity 0.7027 NPC97367
Intermediate Similarity 0.7027 NPC78375
Intermediate Similarity 0.7024 NPC316403
Intermediate Similarity 0.7016 NPC42979
Intermediate Similarity 0.7014 NPC173080
Intermediate Similarity 0.701 NPC42591
Intermediate Similarity 0.7006 NPC471323
Intermediate Similarity 0.7 NPC288943
Intermediate Similarity 0.7 NPC224928
Remote Similarity 0.699 NPC242928
Remote Similarity 0.699 NPC476465
Remote Similarity 0.6987 NPC472435
Remote Similarity 0.6986 NPC255800
Remote Similarity 0.6986 NPC96584
Remote Similarity 0.6986 NPC329631
Remote Similarity 0.6981 NPC313804
Remote Similarity 0.6981 NPC315804
Remote Similarity 0.6974 NPC171171
Remote Similarity 0.6972 NPC201508
Remote Similarity 0.6966 NPC470395
Remote Similarity 0.6965 NPC192315
Remote Similarity 0.6961 NPC153769
Remote Similarity 0.6952 NPC470549
Remote Similarity 0.6951 NPC99891
Remote Similarity 0.695 NPC194967
Remote Similarity 0.6948 NPC132642
Remote Similarity 0.6946 NPC470586
Remote Similarity 0.6943 NPC474798
Remote Similarity 0.6939 NPC66083
Remote Similarity 0.6935 NPC211187
Remote Similarity 0.6935 NPC329541
Remote Similarity 0.6935 NPC473057
Remote Similarity 0.6934 NPC473822
Remote Similarity 0.6931 NPC158129
Remote Similarity 0.6931 NPC252590
Remote Similarity 0.6931 NPC476167
Remote Similarity 0.6927 NPC470500
Remote Similarity 0.6919 NPC81229
Remote Similarity 0.6919 NPC255229
Remote Similarity 0.6919 NPC477110
Remote Similarity 0.6919 NPC152768
Remote Similarity 0.6919 NPC170114
Remote Similarity 0.6919 NPC469390
Remote Similarity 0.6919 NPC148183
Remote Similarity 0.6916 NPC310118
Remote Similarity 0.6912 NPC244536

Drug Structure

External Identifiers

TTD   DPR000036
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9816447
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  216.13
ALogP  -0.2375
MLogP  2.56
XLogP  1.568
HDA  2
HBD  0
Rotatable Bonds  0
TPSA  25.36
RO5 Violation  0