Drug Information

Drug ID:  NPD997
Drug Name:  
Molecular Formula:  C13H14N2O2
Canonical SMILES:  O=C(c1c(C)cccc1C)N=c1[nH]oc(c1)C
Standard InCHI:  InChI=1S/C13H14N2O2/c1-8-5-4-6-9(2)12(8)13(16)14-11-7-10(3)17-15-11/h4-7H,1-3H3,(H,14,15,16)
Standard InCHIKey:  GBTKANSDFYFQBK-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD997

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 0.709 NPC313722
Remote Similarity 0.6911 NPC55529
Remote Similarity 0.6812 NPC40364
Remote Similarity 0.6752 NPC291070
Remote Similarity 0.6752 NPC246757
Remote Similarity 0.6726 NPC160339
Remote Similarity 0.6726 NPC307
Remote Similarity 0.6638 NPC173413
Remote Similarity 0.6609 NPC157778
Remote Similarity 0.6581 NPC133461
Remote Similarity 0.6525 NPC155232
Remote Similarity 0.6525 NPC153885
Remote Similarity 0.6522 NPC43945
Remote Similarity 0.6508 NPC172170
Remote Similarity 0.6496 NPC277277
Remote Similarity 0.6471 NPC238219
Remote Similarity 0.6471 NPC289883
Remote Similarity 0.6466 NPC153308
Remote Similarity 0.6452 NPC202613
Remote Similarity 0.6452 NPC471317
Remote Similarity 0.6441 NPC284475
Remote Similarity 0.6435 NPC164526
Remote Similarity 0.6429 NPC473498
Remote Similarity 0.6417 NPC260233
Remote Similarity 0.641 NPC418308
Remote Similarity 0.6396 NPC300205
Remote Similarity 0.6387 NPC59677
Remote Similarity 0.6387 NPC1682
Remote Similarity 0.6387 NPC188844
Remote Similarity 0.6383 NPC126458
Remote Similarity 0.6377 NPC474926
Remote Similarity 0.6356 NPC19256
Remote Similarity 0.6339 NPC190567
Remote Similarity 0.6339 NPC164086
Remote Similarity 0.6333 NPC469330
Remote Similarity 0.6325 NPC267262
Remote Similarity 0.6316 NPC39600
Remote Similarity 0.6316 NPC215008
Remote Similarity 0.6312 NPC472245
Remote Similarity 0.6312 NPC280807
Remote Similarity 0.6311 NPC239185
Remote Similarity 0.6306 NPC285470
Remote Similarity 0.6306 NPC36342
Remote Similarity 0.6306 NPC2785
Remote Similarity 0.6301 NPC83214
Remote Similarity 0.6283 NPC145053
Remote Similarity 0.6277 NPC268348
Remote Similarity 0.6271 NPC325709
Remote Similarity 0.6271 NPC113307
Remote Similarity 0.626 NPC134882
Remote Similarity 0.626 NPC75724
Remote Similarity 0.626 NPC49994
Remote Similarity 0.6259 NPC79698
Remote Similarity 0.625 NPC27833
Remote Similarity 0.625 NPC323420
Remote Similarity 0.6241 NPC150863
Remote Similarity 0.623 NPC219573
Remote Similarity 0.623 NPC185208
Remote Similarity 0.6224 NPC207428
Remote Similarity 0.6216 NPC2823
Remote Similarity 0.6216 NPC245966
Remote Similarity 0.6207 NPC300299
Remote Similarity 0.6198 NPC71140
Remote Similarity 0.6198 NPC7067
Remote Similarity 0.6197 NPC314431
Remote Similarity 0.619 NPC164859
Remote Similarity 0.6187 NPC192533
Remote Similarity 0.6183 NPC181390
Remote Similarity 0.6179 NPC265220
Remote Similarity 0.6174 NPC273758
Remote Similarity 0.6172 NPC471447
Remote Similarity 0.6172 NPC45033
Remote Similarity 0.6167 NPC103346
Remote Similarity 0.616 NPC472879
Remote Similarity 0.616 NPC109514
Remote Similarity 0.616 NPC476993
Remote Similarity 0.6149 NPC207554
Remote Similarity 0.6148 NPC256452
Remote Similarity 0.6148 NPC472880
Remote Similarity 0.6142 NPC275467
Remote Similarity 0.614 NPC12936
Remote Similarity 0.614 NPC273033
Remote Similarity 0.6115 NPC254698
Remote Similarity 0.6111 NPC473962
Remote Similarity 0.6102 NPC69057
Remote Similarity 0.6102 NPC473031
Remote Similarity 0.6094 NPC167336
Remote Similarity 0.6094 NPC172483
Remote Similarity 0.609 NPC295021
Remote Similarity 0.6084 NPC179224
Remote Similarity 0.608 NPC12730
Remote Similarity 0.6068 NPC252067
Remote Similarity 0.6063 NPC274443
Remote Similarity 0.6063 NPC247976
Remote Similarity 0.6053 NPC285716
Remote Similarity 0.6053 NPC71664
Remote Similarity 0.6053 NPC472242
Remote Similarity 0.6053 NPC17408
Remote Similarity 0.6047 NPC327481
Remote Similarity 0.6043 NPC39818
Remote Similarity 0.6034 NPC197581
Remote Similarity 0.6016 NPC38262
Remote Similarity 0.6015 NPC474584
Remote Similarity 0.6014 NPC179605
Remote Similarity 0.6014 NPC279385
Remote Similarity 0.6 NPC73978
Remote Similarity 0.6 NPC2982
Remote Similarity 0.6 NPC203732
Remote Similarity 0.6 NPC160179
Remote Similarity 0.6 NPC188010
Remote Similarity 0.6 NPC285679
Remote Similarity 0.5985 NPC319579
Remote Similarity 0.5984 NPC329375
Remote Similarity 0.5984 NPC244427
Remote Similarity 0.5984 NPC222390
Remote Similarity 0.5972 NPC187231
Remote Similarity 0.5971 NPC103292
Remote Similarity 0.5969 NPC474910
Remote Similarity 0.5969 NPC134120
Remote Similarity 0.5968 NPC471320
Remote Similarity 0.5968 NPC471319
Remote Similarity 0.5966 NPC471638
Remote Similarity 0.596 NPC472241
Remote Similarity 0.595 NPC58872
Remote Similarity 0.5942 NPC226143
Remote Similarity 0.594 NPC329011
Remote Similarity 0.5933 NPC472243
Remote Similarity 0.5931 NPC316746
Remote Similarity 0.5929 NPC268534
Remote Similarity 0.5926 NPC471318
Remote Similarity 0.5926 NPC113099
Remote Similarity 0.5926 NPC472164
Remote Similarity 0.5923 NPC274089
Remote Similarity 0.5923 NPC37914
Remote Similarity 0.5923 NPC100767
Remote Similarity 0.5923 NPC185763
Remote Similarity 0.5923 NPC191215
Remote Similarity 0.5923 NPC83409
Remote Similarity 0.5918 NPC169766
Remote Similarity 0.5913 NPC95868
Remote Similarity 0.5909 NPC74458
Remote Similarity 0.5909 NPC324445
Remote Similarity 0.5906 NPC112552
Remote Similarity 0.5903 NPC116057
Remote Similarity 0.5903 NPC209389
Remote Similarity 0.5903 NPC472413
Remote Similarity 0.5894 NPC471164
Remote Similarity 0.5894 NPC316202
Remote Similarity 0.5891 NPC329282
Remote Similarity 0.5882 NPC197470
Remote Similarity 0.5882 NPC136002
Remote Similarity 0.5882 NPC470822
Remote Similarity 0.5878 NPC112903
Remote Similarity 0.5877 NPC103488
Remote Similarity 0.5874 NPC322433
Remote Similarity 0.5868 NPC298115
Remote Similarity 0.5868 NPC470877
Remote Similarity 0.5862 NPC100039
Remote Similarity 0.5854 NPC323164
Remote Similarity 0.5852 NPC35850
Remote Similarity 0.5852 NPC241851
Remote Similarity 0.5852 NPC276949
Remote Similarity 0.5846 NPC143516
Remote Similarity 0.5846 NPC476198
Remote Similarity 0.5845 NPC317758
Remote Similarity 0.5833 NPC470252
Remote Similarity 0.5833 NPC192577
Remote Similarity 0.5833 NPC300596
Remote Similarity 0.5833 NPC237649
Remote Similarity 0.5823 NPC117032
Remote Similarity 0.5821 NPC292834
Remote Similarity 0.582 NPC159178
Remote Similarity 0.582 NPC67585
Remote Similarity 0.582 NPC471307
Remote Similarity 0.582 NPC209764
Remote Similarity 0.582 NPC141139
Remote Similarity 0.582 NPC303967
Remote Similarity 0.582 NPC110420
Remote Similarity 0.582 NPC121872
Remote Similarity 0.582 NPC74936
Remote Similarity 0.582 NPC78041
Remote Similarity 0.582 NPC316108
Remote Similarity 0.5814 NPC329556
Remote Similarity 0.5814 NPC472691
Remote Similarity 0.5814 NPC475939
Remote Similarity 0.5814 NPC471829
Remote Similarity 0.5814 NPC474866
Remote Similarity 0.5813 NPC84317
Remote Similarity 0.5811 NPC132308
Remote Similarity 0.5809 NPC470764
Remote Similarity 0.5809 NPC470550
Remote Similarity 0.5809 NPC33742
Remote Similarity 0.5806 NPC322040
Remote Similarity 0.5804 NPC205946
Remote Similarity 0.5802 NPC472700
Remote Similarity 0.5802 NPC474973
Remote Similarity 0.5802 NPC474804
Remote Similarity 0.5802 NPC37622
Remote Similarity 0.5802 NPC130898
Remote Similarity 0.5802 NPC30594

Drug Structure

External Identifiers

TTD   DIB000459
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  230.11
ALogP  0.2374
MLogP  2.45
XLogP  4.344
HDA  2
HBD  1
Rotatable Bonds  5
TPSA  50.69
RO5 Violation  0