Drug Information

Drug ID:  NPD604
Drug Name:  
Molecular Formula:  C11H18N2O
Canonical SMILES:  CC(NC(Cc1ccc(cn1)O)C)C
Standard InCHI:  InChI=1S/C11H18N2O/c1-8(2)13-9(3)6-10-4-5-11(14)7-12-10/h4-5,7-9,13-14H,6H2,1-3H3
Standard InCHIKey:  WQRPBKUCJBWQRT-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD604

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 0.8618 NPC220523
Intermediate Similarity 0.8493 NPC174421
Intermediate Similarity 0.8421 NPC470404
Intermediate Similarity 0.8421 NPC470394
Intermediate Similarity 0.8421 NPC470403
Intermediate Similarity 0.8312 NPC470395
Intermediate Similarity 0.8205 NPC257142
Intermediate Similarity 0.8199 NPC25899
Intermediate Similarity 0.817 NPC318935
Intermediate Similarity 0.8121 NPC473764
Intermediate Similarity 0.8121 NPC314940
Intermediate Similarity 0.8086 NPC63338
Intermediate Similarity 0.8086 NPC324203
Intermediate Similarity 0.8086 NPC322976
Intermediate Similarity 0.805 NPC284348
Intermediate Similarity 0.8037 NPC48192
Intermediate Similarity 0.7953 NPC161887
Intermediate Similarity 0.7927 NPC59779
Intermediate Similarity 0.7927 NPC124542
Intermediate Similarity 0.7927 NPC471177
Intermediate Similarity 0.7908 NPC328029
Intermediate Similarity 0.7857 NPC252590
Intermediate Similarity 0.784 NPC63562
Intermediate Similarity 0.7838 NPC151489
Intermediate Similarity 0.7798 NPC256828
Intermediate Similarity 0.7771 NPC171171
Intermediate Similarity 0.7759 NPC204717
Intermediate Similarity 0.7751 NPC253810
Intermediate Similarity 0.7746 NPC219963
Intermediate Similarity 0.7746 NPC266551
Intermediate Similarity 0.7744 NPC132680
Intermediate Similarity 0.7744 NPC116573
Intermediate Similarity 0.7744 NPC269919
Intermediate Similarity 0.7742 NPC477111
Intermediate Similarity 0.773 NPC477113
Intermediate Similarity 0.7725 NPC471178
Intermediate Similarity 0.7714 NPC314002
Intermediate Similarity 0.7701 NPC220765
Intermediate Similarity 0.7692 NPC476167
Intermediate Similarity 0.7674 NPC184964
Intermediate Similarity 0.7637 NPC192315
Intermediate Similarity 0.763 NPC42979
Intermediate Similarity 0.7616 NPC224764
Intermediate Similarity 0.756 NPC263439
Intermediate Similarity 0.756 NPC473057
Intermediate Similarity 0.756 NPC211187
Intermediate Similarity 0.7542 NPC3715
Intermediate Similarity 0.7528 NPC46580
Intermediate Similarity 0.7514 NPC226202
Intermediate Similarity 0.7514 NPC20249
Intermediate Similarity 0.7486 NPC32771
Intermediate Similarity 0.7471 NPC96890
Intermediate Similarity 0.7459 NPC324149
Intermediate Similarity 0.7459 NPC99666
Intermediate Similarity 0.7442 NPC14651
Intermediate Similarity 0.7442 NPC121658
Intermediate Similarity 0.744 NPC131718
Intermediate Similarity 0.7427 NPC44161
Intermediate Similarity 0.7418 NPC84853
Intermediate Similarity 0.7399 NPC259545
Intermediate Similarity 0.7394 NPC153769
Intermediate Similarity 0.7394 NPC475070
Intermediate Similarity 0.7386 NPC471313
Intermediate Similarity 0.7386 NPC471311
Intermediate Similarity 0.7384 NPC476518
Intermediate Similarity 0.7381 NPC84508
Intermediate Similarity 0.7371 NPC477110
Intermediate Similarity 0.7368 NPC18348
Intermediate Similarity 0.7368 NPC108469
Intermediate Similarity 0.733 NPC232340
Intermediate Similarity 0.7308 NPC324611
Intermediate Similarity 0.7299 NPC111624
Intermediate Similarity 0.7297 NPC156704
Intermediate Similarity 0.7297 NPC77555
Intermediate Similarity 0.7294 NPC315214
Intermediate Similarity 0.7294 NPC47298
Intermediate Similarity 0.7273 NPC306397
Intermediate Similarity 0.7273 NPC19872
Intermediate Similarity 0.7273 NPC212125
Intermediate Similarity 0.7273 NPC315491
Intermediate Similarity 0.7273 NPC45459
Intermediate Similarity 0.7256 NPC161292
Intermediate Similarity 0.7251 NPC32028
Intermediate Similarity 0.7251 NPC97367
Intermediate Similarity 0.7251 NPC102423
Intermediate Similarity 0.7251 NPC159319
Intermediate Similarity 0.7243 NPC242209
Intermediate Similarity 0.7235 NPC120798
Intermediate Similarity 0.7228 NPC307963
Intermediate Similarity 0.7219 NPC187558
Intermediate Similarity 0.7216 NPC150048
Intermediate Similarity 0.7216 NPC203754
Intermediate Similarity 0.7211 NPC470500
Intermediate Similarity 0.7202 NPC5145
Intermediate Similarity 0.72 NPC313791
Intermediate Similarity 0.7193 NPC79911
Intermediate Similarity 0.7168 NPC41717
Intermediate Similarity 0.7158 NPC76748
Intermediate Similarity 0.7152 NPC302159
Intermediate Similarity 0.7151 NPC476446
Intermediate Similarity 0.7151 NPC78375
Intermediate Similarity 0.7151 NPC469813
Intermediate Similarity 0.7135 NPC316403
Intermediate Similarity 0.7135 NPC106937
Intermediate Similarity 0.7135 NPC329541
Intermediate Similarity 0.712 NPC92111
Intermediate Similarity 0.7118 NPC212742
Intermediate Similarity 0.7117 NPC60553
Intermediate Similarity 0.7112 NPC473814
Intermediate Similarity 0.7112 NPC78767
Intermediate Similarity 0.7111 NPC48938
Intermediate Similarity 0.7104 NPC296527
Intermediate Similarity 0.7097 NPC326634
Intermediate Similarity 0.7095 NPC52831
Intermediate Similarity 0.7095 NPC325705
Intermediate Similarity 0.7094 NPC244536
Intermediate Similarity 0.709 NPC315957
Intermediate Similarity 0.7086 NPC126481
Intermediate Similarity 0.7059 NPC222018
Intermediate Similarity 0.7059 NPC251090
Intermediate Similarity 0.7041 NPC469760
Intermediate Similarity 0.7041 NPC469763
Intermediate Similarity 0.7041 NPC73952
Intermediate Similarity 0.7041 NPC469765
Intermediate Similarity 0.7041 NPC259644
Intermediate Similarity 0.7041 NPC469786
Intermediate Similarity 0.7041 NPC25008
Intermediate Similarity 0.7035 NPC314270
Intermediate Similarity 0.7031 NPC165349
Intermediate Similarity 0.7031 NPC264166
Intermediate Similarity 0.7031 NPC274291
Intermediate Similarity 0.7031 NPC329708
Intermediate Similarity 0.7031 NPC47059
Intermediate Similarity 0.7031 NPC118832
Intermediate Similarity 0.7021 NPC74153
Intermediate Similarity 0.7021 NPC267928
Intermediate Similarity 0.702 NPC8022
Intermediate Similarity 0.702 NPC470799
Intermediate Similarity 0.7019 NPC29702
Intermediate Similarity 0.7016 NPC470678
Intermediate Similarity 0.7006 NPC471294
Intermediate Similarity 0.7005 NPC93390
Intermediate Similarity 0.7 NPC70922
Intermediate Similarity 0.7 NPC213308
Intermediate Similarity 0.7 NPC315804
Intermediate Similarity 0.7 NPC80597
Intermediate Similarity 0.7 NPC75540
Intermediate Similarity 0.7 NPC313804
Intermediate Similarity 0.7 NPC212376
Intermediate Similarity 0.7 NPC211572
Remote Similarity 0.6994 NPC280853
Remote Similarity 0.6994 NPC177404
Remote Similarity 0.6981 NPC471322
Remote Similarity 0.6981 NPC256893
Remote Similarity 0.6979 NPC245816
Remote Similarity 0.6979 NPC476138
Remote Similarity 0.6978 NPC156059
Remote Similarity 0.6975 NPC471312
Remote Similarity 0.6968 NPC27740
Remote Similarity 0.6957 NPC206251
Remote Similarity 0.6957 NPC74382
Remote Similarity 0.6954 NPC311276
Remote Similarity 0.6954 NPC162268
Remote Similarity 0.6951 NPC245657
Remote Similarity 0.6951 NPC285016
Remote Similarity 0.6944 NPC149402
Remote Similarity 0.6944 NPC72980
Remote Similarity 0.6943 NPC165370
Remote Similarity 0.6941 NPC36168
Remote Similarity 0.6935 NPC476161
Remote Similarity 0.6933 NPC471596
Remote Similarity 0.6928 NPC471323
Remote Similarity 0.6923 NPC146373
Remote Similarity 0.6923 NPC24678
Remote Similarity 0.6923 NPC166424
Remote Similarity 0.6923 NPC105818
Remote Similarity 0.6923 NPC245244
Remote Similarity 0.6908 NPC476451
Remote Similarity 0.6906 NPC478032
Remote Similarity 0.6902 NPC314573
Remote Similarity 0.69 NPC304926
Remote Similarity 0.69 NPC476041
Remote Similarity 0.6897 NPC282231
Remote Similarity 0.6891 NPC476098
Remote Similarity 0.6891 NPC475774
Remote Similarity 0.6886 NPC314372
Remote Similarity 0.6886 NPC159856
Remote Similarity 0.6879 NPC230869
Remote Similarity 0.6878 NPC13880
Remote Similarity 0.6875 NPC160105
Remote Similarity 0.6875 NPC474561
Remote Similarity 0.6875 NPC49954
Remote Similarity 0.6872 NPC95898
Remote Similarity 0.6865 NPC36498
Remote Similarity 0.6862 NPC473821
Remote Similarity 0.6862 NPC45850
Remote Similarity 0.686 NPC141353
Remote Similarity 0.686 NPC469785
Remote Similarity 0.6857 NPC118511
Remote Similarity 0.6856 NPC472259

Drug Structure

External Identifiers

TTD   DIB010952
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  194.14
ALogP  -0.572
MLogP  2.34
XLogP  1.826
HDA  2
HBD  2
Rotatable Bonds  8
TPSA  45.15
RO5 Violation  0