Drug Information

Drug ID:  NPD9574
Drug Name:  
Molecular Formula:  C9H12N2O
Canonical SMILES:  C1C[C@H](N1)COc1cccnc1
Standard InCHI:  InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
Standard InCHIKey:  XKFMBGWHHBCWCD-QMMMGPOBSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9574

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 0.7815 NPC174421
Intermediate Similarity 0.7516 NPC220523
Intermediate Similarity 0.7486 NPC161887
Intermediate Similarity 0.7458 NPC20249
Intermediate Similarity 0.7421 NPC318935
Intermediate Similarity 0.7386 NPC219963
Intermediate Similarity 0.7363 NPC84853
Intermediate Similarity 0.7326 NPC476518
Intermediate Similarity 0.7312 NPC19872
Intermediate Similarity 0.7288 NPC266551
Intermediate Similarity 0.7283 NPC121658
Intermediate Similarity 0.7283 NPC14651
Intermediate Similarity 0.7268 NPC226202
Intermediate Similarity 0.7241 NPC111624
Intermediate Similarity 0.719 NPC151489
Intermediate Similarity 0.7166 NPC187558
Intermediate Similarity 0.7059 NPC267928
Intermediate Similarity 0.7049 NPC296527
Intermediate Similarity 0.7016 NPC476138
Intermediate Similarity 0.7016 NPC245816
Intermediate Similarity 0.7011 NPC76748
Remote Similarity 0.6977 NPC324203
Remote Similarity 0.6977 NPC322976
Remote Similarity 0.6977 NPC63338
Remote Similarity 0.6973 NPC92111
Remote Similarity 0.697 NPC288349
Remote Similarity 0.6947 NPC315957
Remote Similarity 0.6906 NPC118776
Remote Similarity 0.6898 NPC307963
Remote Similarity 0.6897 NPC263439
Remote Similarity 0.6897 NPC118511
Remote Similarity 0.6875 NPC1527
Remote Similarity 0.6871 NPC104049
Remote Similarity 0.6869 NPC476287
Remote Similarity 0.6852 NPC328029
Remote Similarity 0.6839 NPC177404
Remote Similarity 0.6825 NPC251090
Remote Similarity 0.6825 NPC13880
Remote Similarity 0.6811 NPC206251
Remote Similarity 0.6811 NPC74382
Remote Similarity 0.6807 NPC470404
Remote Similarity 0.6807 NPC470403
Remote Similarity 0.6807 NPC470394
Remote Similarity 0.6794 NPC180504
Remote Similarity 0.6778 NPC224764
Remote Similarity 0.6774 NPC224327
Remote Similarity 0.6772 NPC306397
Remote Similarity 0.6771 NPC176538
Remote Similarity 0.6766 NPC471323
Remote Similarity 0.6763 NPC138018
Remote Similarity 0.6751 NPC185782
Remote Similarity 0.6744 NPC63562
Remote Similarity 0.6742 NPC256828
Remote Similarity 0.6738 NPC134079
Remote Similarity 0.6734 NPC26679
Remote Similarity 0.6726 NPC470395
Remote Similarity 0.6703 NPC42979
Remote Similarity 0.6701 NPC287208
Remote Similarity 0.67 NPC162530
Remote Similarity 0.6686 NPC25899
Remote Similarity 0.6684 NPC110741
Remote Similarity 0.6684 NPC121772
Remote Similarity 0.6667 NPC132680
Remote Similarity 0.6667 NPC212125
Remote Similarity 0.6667 NPC269919
Remote Similarity 0.6667 NPC165370
Remote Similarity 0.665 NPC197141
Remote Similarity 0.6649 NPC232727
Remote Similarity 0.6648 NPC473764
Remote Similarity 0.6648 NPC471177
Remote Similarity 0.6648 NPC314940
Remote Similarity 0.6648 NPC59779
Remote Similarity 0.6648 NPC124542
Remote Similarity 0.6648 NPC48192
Remote Similarity 0.6633 NPC118832
Remote Similarity 0.6633 NPC165349
Remote Similarity 0.6633 NPC274291
Remote Similarity 0.6633 NPC264166
Remote Similarity 0.6633 NPC329708
Remote Similarity 0.6633 NPC47059
Remote Similarity 0.6632 NPC289786
Remote Similarity 0.6611 NPC253810
Remote Similarity 0.6591 NPC285635
Remote Similarity 0.659 NPC26872
Remote Similarity 0.6582 NPC27740
Remote Similarity 0.6582 NPC475774
Remote Similarity 0.6579 NPC133140
Remote Similarity 0.6579 NPC195268
Remote Similarity 0.6559 NPC284678
Remote Similarity 0.6552 NPC470799
Remote Similarity 0.6552 NPC8022
Remote Similarity 0.6548 NPC285558
Remote Similarity 0.6545 NPC29702
Remote Similarity 0.6541 NPC166424
Remote Similarity 0.6541 NPC146373
Remote Similarity 0.6541 NPC245244
Remote Similarity 0.6532 NPC284348
Remote Similarity 0.6524 NPC314954
Remote Similarity 0.6517 NPC211187
Remote Similarity 0.65 NPC319456
Remote Similarity 0.6494 NPC107287
Remote Similarity 0.6483 NPC83987
Remote Similarity 0.648 NPC471178
Remote Similarity 0.6477 NPC26850
Remote Similarity 0.6471 NPC284559
Remote Similarity 0.6462 NPC287437
Remote Similarity 0.6457 NPC477815
Remote Similarity 0.6456 NPC292958
Remote Similarity 0.6453 NPC257142
Remote Similarity 0.6452 NPC470474
Remote Similarity 0.645 NPC476465
Remote Similarity 0.6436 NPC208284
Remote Similarity 0.6432 NPC102593
Remote Similarity 0.6432 NPC196718
Remote Similarity 0.6432 NPC101543
Remote Similarity 0.6432 NPC469554
Remote Similarity 0.6429 NPC252590
Remote Similarity 0.6422 NPC153452
Remote Similarity 0.6421 NPC242928
Remote Similarity 0.642 NPC89490
Remote Similarity 0.6417 NPC176127
Remote Similarity 0.6417 NPC220765
Remote Similarity 0.64 NPC316403
Remote Similarity 0.6398 NPC168486
Remote Similarity 0.6398 NPC222592
Remote Similarity 0.6393 NPC316224
Remote Similarity 0.6392 NPC77061
Remote Similarity 0.6386 NPC167860
Remote Similarity 0.6386 NPC123976
Remote Similarity 0.6386 NPC290689
Remote Similarity 0.6384 NPC116573
Remote Similarity 0.6383 NPC204717
Remote Similarity 0.638 NPC475090
Remote Similarity 0.638 NPC475105
Remote Similarity 0.638 NPC329896
Remote Similarity 0.6378 NPC184964
Remote Similarity 0.6377 NPC168209
Remote Similarity 0.6364 NPC75135
Remote Similarity 0.635 NPC477113
Remote Similarity 0.6349 NPC42591
Remote Similarity 0.6349 NPC314002
Remote Similarity 0.6345 NPC234197
Remote Similarity 0.6345 NPC477019
Remote Similarity 0.6339 NPC258773
Remote Similarity 0.6333 NPC473057
Remote Similarity 0.6333 NPC231655
Remote Similarity 0.6329 NPC314270
Remote Similarity 0.6328 NPC169586
Remote Similarity 0.6327 NPC192315
Remote Similarity 0.6323 NPC84268
Remote Similarity 0.6316 NPC171171
Remote Similarity 0.6308 NPC473053
Remote Similarity 0.6303 NPC324611
Remote Similarity 0.6303 NPC256893
Remote Similarity 0.6296 NPC84478
Remote Similarity 0.6296 NPC24802
Remote Similarity 0.6294 NPC476582
Remote Similarity 0.6294 NPC476578
Remote Similarity 0.6294 NPC103361
Remote Similarity 0.6294 NPC4071
Remote Similarity 0.6294 NPC18487
Remote Similarity 0.6294 NPC476167
Remote Similarity 0.6293 NPC266931
Remote Similarity 0.629 NPC96890
Remote Similarity 0.629 NPC283152
Remote Similarity 0.6286 NPC175150
Remote Similarity 0.6286 NPC243633
Remote Similarity 0.6286 NPC216612
Remote Similarity 0.6283 NPC46580
Remote Similarity 0.6277 NPC474798
Remote Similarity 0.6269 NPC323345
Remote Similarity 0.6269 NPC470164
Remote Similarity 0.6264 NPC112741
Remote Similarity 0.6263 NPC329793
Remote Similarity 0.6262 NPC470549
Remote Similarity 0.6257 NPC472168
Remote Similarity 0.6256 NPC135950
Remote Similarity 0.6244 NPC316981
Remote Similarity 0.6244 NPC94157
Remote Similarity 0.6243 NPC102423
Remote Similarity 0.6238 NPC90019
Remote Similarity 0.6237 NPC324149
Remote Similarity 0.6237 NPC194724
Remote Similarity 0.6236 NPC315257
Remote Similarity 0.6232 NPC170114
Remote Similarity 0.6232 NPC477110
Remote Similarity 0.6225 NPC76540
Remote Similarity 0.6222 NPC131718
Remote Similarity 0.622 NPC193267
Remote Similarity 0.622 NPC213530
Remote Similarity 0.6219 NPC16452
Remote Similarity 0.6219 NPC476581
Remote Similarity 0.6219 NPC470500
Remote Similarity 0.6219 NPC36229
Remote Similarity 0.6218 NPC3715
Remote Similarity 0.6213 NPC476475
Remote Similarity 0.6213 NPC114310
Remote Similarity 0.6212 NPC128823
Remote Similarity 0.6209 NPC27802
Remote Similarity 0.6207 NPC82548

Drug Structure

External Identifiers

TTD   DNC000127
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5310969
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  164.09
ALogP  -0.8897
MLogP  2.12
XLogP  0.755
HDA  2
HBD  1
Rotatable Bonds  3
TPSA  34.15
RO5 Violation  0