Drug Information

Drug ID:  NPD478
Drug Name:  
Molecular Formula:  C11H12N2O
Canonical SMILES:  O[C@@H]1CCN2C1=Nc1ccccc1C2
Standard InCHI:  InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m1/s1
Standard InCHIKey:  YIICVSCAKJMMDJ-SNVBAGLBSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD478

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 1.0 NPC283130
High Similarity 1.0 NPC328683
High Similarity 0.873 NPC226662
High Similarity 0.8696 NPC164802
Intermediate Similarity 0.8456 NPC324445
Intermediate Similarity 0.763 NPC207428
Intermediate Similarity 0.748 NPC288232
Intermediate Similarity 0.7206 NPC476950
Intermediate Similarity 0.7155 NPC78154
Intermediate Similarity 0.7039 NPC94167
Intermediate Similarity 0.7039 NPC172937
Remote Similarity 0.6972 NPC300299
Remote Similarity 0.6948 NPC154478
Remote Similarity 0.6923 NPC296163
Remote Similarity 0.6901 NPC184437
Remote Similarity 0.6897 NPC207554
Remote Similarity 0.6875 NPC122553
Remote Similarity 0.6818 NPC84317
Remote Similarity 0.68 NPC178681
Remote Similarity 0.6797 NPC471132
Remote Similarity 0.6794 NPC314141
Remote Similarity 0.6794 NPC187036
Remote Similarity 0.6786 NPC197680
Remote Similarity 0.6786 NPC259098
Remote Similarity 0.6781 NPC243162
Remote Similarity 0.6761 NPC476685
Remote Similarity 0.6761 NPC476687
Remote Similarity 0.6761 NPC476689
Remote Similarity 0.6742 NPC205652
Remote Similarity 0.6733 NPC472100
Remote Similarity 0.673 NPC300631
Remote Similarity 0.6716 NPC192209
Remote Similarity 0.6714 NPC478079
Remote Similarity 0.6711 NPC472103
Remote Similarity 0.6709 NPC138293
Remote Similarity 0.6709 NPC113056
Remote Similarity 0.6667 NPC474082
Remote Similarity 0.6667 NPC175726
Remote Similarity 0.6645 NPC321617
Remote Similarity 0.6593 NPC313449
Remote Similarity 0.6571 NPC325013
Remote Similarity 0.6556 NPC470824
Remote Similarity 0.6552 NPC15839
Remote Similarity 0.6544 NPC264580
Remote Similarity 0.6524 NPC475594
Remote Similarity 0.651 NPC186284
Remote Similarity 0.651 NPC470301
Remote Similarity 0.651 NPC2823
Remote Similarity 0.651 NPC471574
Remote Similarity 0.651 NPC22082
Remote Similarity 0.6504 NPC108339
Remote Similarity 0.6493 NPC470550
Remote Similarity 0.6486 NPC83214
Remote Similarity 0.6485 NPC475607
Remote Similarity 0.6457 NPC291610
Remote Similarity 0.6456 NPC104345
Remote Similarity 0.6449 NPC317564
Remote Similarity 0.6449 NPC326232
Remote Similarity 0.6446 NPC474081
Remote Similarity 0.6444 NPC101139
Remote Similarity 0.6438 NPC476231
Remote Similarity 0.6438 NPC88970
Remote Similarity 0.6433 NPC470507
Remote Similarity 0.6414 NPC325479
Remote Similarity 0.6407 NPC474041
Remote Similarity 0.6407 NPC475761
Remote Similarity 0.6406 NPC474430
Remote Similarity 0.64 NPC472258
Remote Similarity 0.6397 NPC147957
Remote Similarity 0.6393 NPC226438
Remote Similarity 0.6392 NPC477156
Remote Similarity 0.6392 NPC477157
Remote Similarity 0.6382 NPC136002
Remote Similarity 0.6379 NPC307456
Remote Similarity 0.6376 NPC125746
Remote Similarity 0.6375 NPC68650
Remote Similarity 0.6369 NPC295021
Remote Similarity 0.6369 NPC475685
Remote Similarity 0.6358 NPC471130
Remote Similarity 0.634 NPC116519
Remote Similarity 0.6336 NPC37584
Remote Similarity 0.6327 NPC313352
Remote Similarity 0.632 NPC471320
Remote Similarity 0.632 NPC471319
Remote Similarity 0.6306 NPC469975
Remote Similarity 0.6303 NPC470498
Remote Similarity 0.6299 NPC264589
Remote Similarity 0.629 NPC476483
Remote Similarity 0.6289 NPC141353
Remote Similarity 0.6282 NPC37548
Remote Similarity 0.6277 NPC285926
Remote Similarity 0.6277 NPC315276
Remote Similarity 0.6277 NPC14672
Remote Similarity 0.6264 NPC471196
Remote Similarity 0.6264 NPC471195
Remote Similarity 0.6259 NPC291962
Remote Similarity 0.6259 NPC177684
Remote Similarity 0.625 NPC477155
Remote Similarity 0.625 NPC238499
Remote Similarity 0.625 NPC326575
Remote Similarity 0.6243 NPC473815
Remote Similarity 0.6241 NPC252878
Remote Similarity 0.624 NPC303045
Remote Similarity 0.624 NPC161972
Remote Similarity 0.6235 NPC472117
Remote Similarity 0.6231 NPC113326
Remote Similarity 0.6231 NPC88267
Remote Similarity 0.6231 NPC224610
Remote Similarity 0.6231 NPC194390
Remote Similarity 0.6228 NPC189812
Remote Similarity 0.6228 NPC329688
Remote Similarity 0.6226 NPC471458
Remote Similarity 0.622 NPC49217
Remote Similarity 0.622 NPC54988
Remote Similarity 0.6214 NPC258531
Remote Similarity 0.6214 NPC112373
Remote Similarity 0.6214 NPC161956
Remote Similarity 0.6213 NPC133261
Remote Similarity 0.6205 NPC158129
Remote Similarity 0.6197 NPC46427
Remote Similarity 0.619 NPC22079
Remote Similarity 0.6184 NPC104483
Remote Similarity 0.6181 NPC250476
Remote Similarity 0.6178 NPC187951
Remote Similarity 0.6173 NPC477158
Remote Similarity 0.617 NPC257490
Remote Similarity 0.6169 NPC311330
Remote Similarity 0.6168 NPC34508
Remote Similarity 0.6165 NPC302790
Remote Similarity 0.6164 NPC9856
Remote Similarity 0.616 NPC7067
Remote Similarity 0.616 NPC469330
Remote Similarity 0.6154 NPC68354
Remote Similarity 0.6154 NPC212799
Remote Similarity 0.6154 NPC254798
Remote Similarity 0.6149 NPC256893
Remote Similarity 0.6142 NPC311242
Remote Similarity 0.6131 NPC275305
Remote Similarity 0.6131 NPC37423
Remote Similarity 0.6129 NPC242556
Remote Similarity 0.6125 NPC38736
Remote Similarity 0.6119 NPC470127
Remote Similarity 0.6107 NPC469974
Remote Similarity 0.6104 NPC277157
Remote Similarity 0.6099 NPC476990
Remote Similarity 0.6099 NPC316582
Remote Similarity 0.6098 NPC470877
Remote Similarity 0.6095 NPC472122
Remote Similarity 0.6095 NPC24594
Remote Similarity 0.609 NPC314372
Remote Similarity 0.6087 NPC469785
Remote Similarity 0.6087 NPC285469
Remote Similarity 0.6081 NPC53044
Remote Similarity 0.6074 NPC473320
Remote Similarity 0.6074 NPC472102
Remote Similarity 0.6074 NPC279918
Remote Similarity 0.6074 NPC309531
Remote Similarity 0.6069 NPC470003
Remote Similarity 0.6066 NPC262295
Remote Similarity 0.6065 NPC190296
Remote Similarity 0.6062 NPC281094
Remote Similarity 0.6061 NPC143516
Remote Similarity 0.6056 NPC202521
Remote Similarity 0.6056 NPC475915
Remote Similarity 0.6054 NPC187231
Remote Similarity 0.6054 NPC314431
Remote Similarity 0.6051 NPC143872
Remote Similarity 0.6049 NPC153694
Remote Similarity 0.6049 NPC211525
Remote Similarity 0.6049 NPC469762
Remote Similarity 0.6048 NPC121872
Remote Similarity 0.6048 NPC471307
Remote Similarity 0.6048 NPC209764
Remote Similarity 0.6048 NPC78041
Remote Similarity 0.6048 NPC159178
Remote Similarity 0.6048 NPC74936
Remote Similarity 0.6048 NPC141139
Remote Similarity 0.6045 NPC473676
Remote Similarity 0.6043 NPC313673
Remote Similarity 0.6038 NPC475763
Remote Similarity 0.6038 NPC154602
Remote Similarity 0.6037 NPC472101
Remote Similarity 0.6037 NPC472120
Remote Similarity 0.6037 NPC472121
Remote Similarity 0.6037 NPC282231
Remote Similarity 0.6032 NPC322040
Remote Similarity 0.6026 NPC198988
Remote Similarity 0.6026 NPC159589
Remote Similarity 0.6023 NPC270009
Remote Similarity 0.6023 NPC176199
Remote Similarity 0.6023 NPC215795
Remote Similarity 0.6015 NPC474804
Remote Similarity 0.6015 NPC474973
Remote Similarity 0.6015 NPC130898
Remote Similarity 0.6014 NPC265605
Remote Similarity 0.6014 NPC182570
Remote Similarity 0.6014 NPC33742
Remote Similarity 0.6014 NPC48564
Remote Similarity 0.6013 NPC130251
Remote Similarity 0.6012 NPC148468

Drug Structure

External Identifiers

TTD   DNAP001595
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   442929
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  188.09
ALogP  -1.3588
MLogP  2.34
XLogP  2.268
HDA  3
HBD  1
Rotatable Bonds  1
TPSA  35.83
RO5 Violation  0