Drug Information

Drug ID:  NPD1029
Drug Name:  
Molecular Formula:  C13H16N2
Canonical SMILES:  Cc1cccc(c1C)C(c1cnc[nH]1)C
Standard InCHI:  InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)
Standard InCHIKey:  CUHVIMMYOGQXCV-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1029

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 0.86 NPC282531
Intermediate Similarity 0.8333 NPC300238
Intermediate Similarity 0.7826 NPC470204
Intermediate Similarity 0.7778 NPC470203
Intermediate Similarity 0.7595 NPC114209
Intermediate Similarity 0.7515 NPC317054
Intermediate Similarity 0.75 NPC122141
Intermediate Similarity 0.7438 NPC321911
Intermediate Similarity 0.7421 NPC143872
Intermediate Similarity 0.7375 NPC201380
Intermediate Similarity 0.7375 NPC179787
Intermediate Similarity 0.7375 NPC469811
Intermediate Similarity 0.7372 NPC73767
Intermediate Similarity 0.7355 NPC84911
Intermediate Similarity 0.7325 NPC469783
Intermediate Similarity 0.7325 NPC469784
Intermediate Similarity 0.7325 NPC469761
Intermediate Similarity 0.7325 NPC469767
Intermediate Similarity 0.7325 NPC469768
Intermediate Similarity 0.7325 NPC469779
Intermediate Similarity 0.7325 NPC469780
Intermediate Similarity 0.7312 NPC63545
Intermediate Similarity 0.729 NPC96102
Intermediate Similarity 0.729 NPC29886
Intermediate Similarity 0.729 NPC216159
Intermediate Similarity 0.729 NPC261195
Intermediate Similarity 0.7278 NPC469766
Intermediate Similarity 0.7261 NPC110126
Intermediate Similarity 0.725 NPC204141
Intermediate Similarity 0.7244 NPC105127
Intermediate Similarity 0.72 NPC307191
Intermediate Similarity 0.7195 NPC325903
Intermediate Similarity 0.7184 NPC265710
Intermediate Similarity 0.7169 NPC286427
Intermediate Similarity 0.7143 NPC314372
Intermediate Similarity 0.7143 NPC16659
Intermediate Similarity 0.7126 NPC473380
Intermediate Similarity 0.7126 NPC41257
Intermediate Similarity 0.7126 NPC206819
Intermediate Similarity 0.7126 NPC240088
Intermediate Similarity 0.7126 NPC56765
Intermediate Similarity 0.7126 NPC318065
Intermediate Similarity 0.7125 NPC190296
Intermediate Similarity 0.7118 NPC49217
Intermediate Similarity 0.7107 NPC279081
Intermediate Similarity 0.7101 NPC90723
Intermediate Similarity 0.7097 NPC469308
Intermediate Similarity 0.7073 NPC53947
Intermediate Similarity 0.7066 NPC236711
Intermediate Similarity 0.7041 NPC225018
Intermediate Similarity 0.7032 NPC82295
Intermediate Similarity 0.7031 NPC54981
Intermediate Similarity 0.7019 NPC42483
Intermediate Similarity 0.7 NPC230002
Remote Similarity 0.697 NPC105818
Remote Similarity 0.697 NPC24678
Remote Similarity 0.6963 NPC116555
Remote Similarity 0.6951 NPC471957
Remote Similarity 0.6946 NPC476219
Remote Similarity 0.6946 NPC476297
Remote Similarity 0.6933 NPC159856
Remote Similarity 0.6928 NPC470233
Remote Similarity 0.6918 NPC125746
Remote Similarity 0.6901 NPC317105
Remote Similarity 0.6894 NPC115611
Remote Similarity 0.689 NPC288838
Remote Similarity 0.6886 NPC73952
Remote Similarity 0.6886 NPC200214
Remote Similarity 0.6886 NPC469760
Remote Similarity 0.6886 NPC469786
Remote Similarity 0.6886 NPC469765
Remote Similarity 0.6886 NPC25008
Remote Similarity 0.6886 NPC469763
Remote Similarity 0.6886 NPC259644
Remote Similarity 0.6882 NPC215584
Remote Similarity 0.6882 NPC44773
Remote Similarity 0.6875 NPC71238
Remote Similarity 0.6875 NPC474958
Remote Similarity 0.686 NPC17751
Remote Similarity 0.686 NPC280864
Remote Similarity 0.6855 NPC218268
Remote Similarity 0.6855 NPC325252
Remote Similarity 0.6848 NPC470111
Remote Similarity 0.6845 NPC80597
Remote Similarity 0.6845 NPC75540
Remote Similarity 0.6845 NPC212376
Remote Similarity 0.6845 NPC211572
Remote Similarity 0.6845 NPC70922
Remote Similarity 0.6839 NPC194411
Remote Similarity 0.6833 NPC108011
Remote Similarity 0.6826 NPC469975
Remote Similarity 0.6826 NPC470823
Remote Similarity 0.6804 NPC113369
Remote Similarity 0.68 NPC82331
Remote Similarity 0.6792 NPC198988
Remote Similarity 0.6786 NPC141926
Remote Similarity 0.6786 NPC282247
Remote Similarity 0.678 NPC280852
Remote Similarity 0.677 NPC8590
Remote Similarity 0.6768 NPC238945
Remote Similarity 0.6765 NPC216643
Remote Similarity 0.6763 NPC274229
Remote Similarity 0.6746 NPC34844
Remote Similarity 0.6726 NPC216713
Remote Similarity 0.6723 NPC275305
Remote Similarity 0.6723 NPC37423
Remote Similarity 0.6709 NPC101165
Remote Similarity 0.6706 NPC469785
Remote Similarity 0.6705 NPC247987
Remote Similarity 0.669 NPC155498
Remote Similarity 0.6688 NPC27740
Remote Similarity 0.6686 NPC201700
Remote Similarity 0.6683 NPC267811
Remote Similarity 0.6667 NPC111132
Remote Similarity 0.6667 NPC469762
Remote Similarity 0.6648 NPC68354
Remote Similarity 0.6648 NPC477119
Remote Similarity 0.6648 NPC97343
Remote Similarity 0.6647 NPC253687
Remote Similarity 0.6646 NPC22079
Remote Similarity 0.6646 NPC475428
Remote Similarity 0.6631 NPC188821
Remote Similarity 0.6631 NPC474180
Remote Similarity 0.6629 NPC49954
Remote Similarity 0.6629 NPC160105
Remote Similarity 0.6629 NPC474561
Remote Similarity 0.6628 NPC135141
Remote Similarity 0.6628 NPC92796
Remote Similarity 0.6626 NPC88097
Remote Similarity 0.6611 NPC215795
Remote Similarity 0.6611 NPC176199
Remote Similarity 0.6609 NPC311276
Remote Similarity 0.6605 NPC150259
Remote Similarity 0.6604 NPC475450
Remote Similarity 0.6585 NPC59084
Remote Similarity 0.6582 NPC473587
Remote Similarity 0.657 NPC69843
Remote Similarity 0.6568 NPC33421
Remote Similarity 0.6566 NPC471603
Remote Similarity 0.6562 NPC54537
Remote Similarity 0.6552 NPC282231
Remote Similarity 0.655 NPC120070
Remote Similarity 0.6545 NPC473868
Remote Similarity 0.6545 NPC63157
Remote Similarity 0.6541 NPC282398
Remote Similarity 0.6536 NPC280297
Remote Similarity 0.6519 NPC473762
Remote Similarity 0.6514 NPC40779
Remote Similarity 0.6514 NPC194640
Remote Similarity 0.65 NPC471322
Remote Similarity 0.65 NPC179365
Remote Similarity 0.6494 NPC131718
Remote Similarity 0.6494 NPC279918
Remote Similarity 0.6492 NPC474389
Remote Similarity 0.6488 NPC316069
Remote Similarity 0.6485 NPC2949
Remote Similarity 0.648 NPC314603
Remote Similarity 0.6473 NPC323244
Remote Similarity 0.6464 NPC151939
Remote Similarity 0.6453 NPC477815
Remote Similarity 0.6452 NPC41174
Remote Similarity 0.645 NPC21605
Remote Similarity 0.6448 NPC191415
Remote Similarity 0.6437 NPC230869
Remote Similarity 0.6433 NPC245244
Remote Similarity 0.6433 NPC166424
Remote Similarity 0.6433 NPC146373
Remote Similarity 0.6432 NPC477118
Remote Similarity 0.6429 NPC11126
Remote Similarity 0.6429 NPC213468
Remote Similarity 0.6429 NPC470440
Remote Similarity 0.642 NPC149265
Remote Similarity 0.6416 NPC51054
Remote Similarity 0.6404 NPC63751
Remote Similarity 0.6402 NPC477167
Remote Similarity 0.6402 NPC473342
Remote Similarity 0.6402 NPC304187
Remote Similarity 0.6402 NPC477166
Remote Similarity 0.6398 NPC477120
Remote Similarity 0.6395 NPC232798
Remote Similarity 0.6393 NPC300688
Remote Similarity 0.6392 NPC250361
Remote Similarity 0.6389 NPC477611
Remote Similarity 0.6387 NPC265605
Remote Similarity 0.6387 NPC182570
Remote Similarity 0.6387 NPC48564
Remote Similarity 0.6386 NPC284635
Remote Similarity 0.6378 NPC473376
Remote Similarity 0.6378 NPC284678
Remote Similarity 0.6378 NPC228835
Remote Similarity 0.6376 NPC327613
Remote Similarity 0.6375 NPC329896
Remote Similarity 0.6375 NPC475090
Remote Similarity 0.6375 NPC475105
Remote Similarity 0.6374 NPC40070
Remote Similarity 0.6364 NPC169433
Remote Similarity 0.6364 NPC156003
Remote Similarity 0.6358 NPC473930
Remote Similarity 0.6354 NPC293216
Remote Similarity 0.6354 NPC471579

Drug Structure

External Identifiers

TTD   DNC004594
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   68602
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  200.13
ALogP  0.997
MLogP  2.67
XLogP  4.596
HDA  2
HBD  1
Rotatable Bonds  5
TPSA  28.68
RO5 Violation  0