Drug Information

Drug ID:  NPD996
Drug Name:  Fadolmidine
Molecular Formula:  C13H14N2O
Canonical SMILES:  Oc1ccc2c(c1)C(CC2)Cc1cnc[nH]1
Standard InCHI:  InChI=1S/C13H14N2O/c16-12-4-3-9-1-2-10(13(9)6-12)5-11-7-14-8-15-11/h3-4,6-8,10,16H,1-2,5H2,(H,14,15)
Standard InCHIKey:  VTZPAJGVRWKMAG-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD996

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 0.7861 NPC282531
Intermediate Similarity 0.7723 NPC471603
Intermediate Similarity 0.7711 NPC113369
Intermediate Similarity 0.7583 NPC323244
Intermediate Similarity 0.7442 NPC328924
Intermediate Similarity 0.7436 NPC324149
Intermediate Similarity 0.7382 NPC220765
Intermediate Similarity 0.7358 NPC130570
Intermediate Similarity 0.7344 NPC204717
Intermediate Similarity 0.733 NPC171393
Intermediate Similarity 0.733 NPC295452
Intermediate Similarity 0.7306 NPC314002
Intermediate Similarity 0.7268 NPC171171
Intermediate Similarity 0.7259 NPC99666
Intermediate Similarity 0.7252 NPC39092
Intermediate Similarity 0.7246 NPC242923
Intermediate Similarity 0.7231 NPC46580
Intermediate Similarity 0.7173 NPC184964
Intermediate Similarity 0.7164 NPC192315
Intermediate Similarity 0.715 NPC242209
Intermediate Similarity 0.7129 NPC476167
Intermediate Similarity 0.7103 NPC17305
Intermediate Similarity 0.71 NPC280638
Intermediate Similarity 0.7075 NPC12100
Intermediate Similarity 0.7059 NPC54537
Intermediate Similarity 0.7039 NPC470500
Intermediate Similarity 0.7039 NPC475070
Intermediate Similarity 0.703 NPC77555
Intermediate Similarity 0.7014 NPC282247
Intermediate Similarity 0.7009 NPC308906
Remote Similarity 0.6995 NPC96890
Remote Similarity 0.6953 NPC63109
Remote Similarity 0.6946 NPC156704
Remote Similarity 0.6923 NPC74619
Remote Similarity 0.6872 NPC5145
Remote Similarity 0.6866 NPC473317
Remote Similarity 0.6862 NPC131718
Remote Similarity 0.685 NPC472289
Remote Similarity 0.6847 NPC326634
Remote Similarity 0.6845 NPC45459
Remote Similarity 0.6845 NPC315491
Remote Similarity 0.6837 NPC476041
Remote Similarity 0.6837 NPC304926
Remote Similarity 0.6809 NPC300238
Remote Similarity 0.6798 NPC329541
Remote Similarity 0.6798 NPC307963
Remote Similarity 0.6777 NPC476465
Remote Similarity 0.6773 NPC125597
Remote Similarity 0.6768 NPC48938
Remote Similarity 0.6766 NPC296527
Remote Similarity 0.6763 NPC176538
Remote Similarity 0.6763 NPC213308
Remote Similarity 0.6761 NPC54981
Remote Similarity 0.6736 NPC164664
Remote Similarity 0.6733 NPC76748
Remote Similarity 0.6732 NPC251090
Remote Similarity 0.6731 NPC232727
Remote Similarity 0.6702 NPC102423
Remote Similarity 0.6701 NPC72980
Remote Similarity 0.67 NPC92111
Remote Similarity 0.6697 NPC35761
Remote Similarity 0.6683 NPC32771
Remote Similarity 0.6681 NPC41982
Remote Similarity 0.6651 NPC477609
Remote Similarity 0.6651 NPC128084
Remote Similarity 0.665 NPC222018
Remote Similarity 0.6637 NPC6215
Remote Similarity 0.6636 NPC310118
Remote Similarity 0.6634 NPC254762
Remote Similarity 0.6632 NPC49217
Remote Similarity 0.6623 NPC477795
Remote Similarity 0.6623 NPC477806
Remote Similarity 0.6623 NPC477805
Remote Similarity 0.6623 NPC477796
Remote Similarity 0.6621 NPC250178
Remote Similarity 0.6621 NPC193267
Remote Similarity 0.6621 NPC213530
Remote Similarity 0.6621 NPC136924
Remote Similarity 0.662 NPC477610
Remote Similarity 0.662 NPC71238
Remote Similarity 0.662 NPC266931
Remote Similarity 0.6618 NPC74153
Remote Similarity 0.6615 NPC162268
Remote Similarity 0.6607 NPC237978
Remote Similarity 0.6607 NPC156003
Remote Similarity 0.6606 NPC27041
Remote Similarity 0.6588 NPC476138
Remote Similarity 0.6588 NPC245816
Remote Similarity 0.6585 NPC77101
Remote Similarity 0.6579 NPC295228
Remote Similarity 0.6574 NPC316981
Remote Similarity 0.6573 NPC88008
Remote Similarity 0.6553 NPC473821
Remote Similarity 0.655 NPC144114
Remote Similarity 0.654 NPC211813
Remote Similarity 0.6533 NPC42979
Remote Similarity 0.6532 NPC46970
Remote Similarity 0.6532 NPC470501
Remote Similarity 0.653 NPC238945
Remote Similarity 0.6524 NPC19872
Remote Similarity 0.6522 NPC30540
Remote Similarity 0.6515 NPC224764
Remote Similarity 0.6512 NPC80596
Remote Similarity 0.6509 NPC53144
Remote Similarity 0.65 NPC150447
Remote Similarity 0.65 NPC467439
Remote Similarity 0.6497 NPC313791
Remote Similarity 0.6489 NPC110151
Remote Similarity 0.6486 NPC470502
Remote Similarity 0.6484 NPC8022
Remote Similarity 0.6484 NPC470799
Remote Similarity 0.6481 NPC123976
Remote Similarity 0.6481 NPC167860
Remote Similarity 0.6476 NPC476451
Remote Similarity 0.6473 NPC245348
Remote Similarity 0.6473 NPC106937
Remote Similarity 0.6465 NPC171787
Remote Similarity 0.6453 NPC188387
Remote Similarity 0.6453 NPC163421
Remote Similarity 0.6452 NPC159856
Remote Similarity 0.645 NPC88363
Remote Similarity 0.6449 NPC175602
Remote Similarity 0.6447 NPC207686
Remote Similarity 0.6445 NPC249040
Remote Similarity 0.6435 NPC476116
Remote Similarity 0.6432 NPC223427
Remote Similarity 0.6429 NPC470503
Remote Similarity 0.6425 NPC470204
Remote Similarity 0.6425 NPC264285
Remote Similarity 0.6422 NPC294620
Remote Similarity 0.6422 NPC219087
Remote Similarity 0.6421 NPC469763
Remote Similarity 0.6421 NPC469786
Remote Similarity 0.6421 NPC73952
Remote Similarity 0.6421 NPC25008
Remote Similarity 0.6421 NPC259644
Remote Similarity 0.6421 NPC469765
Remote Similarity 0.6421 NPC469760
Remote Similarity 0.6419 NPC183777
Remote Similarity 0.6417 NPC477633
Remote Similarity 0.6413 NPC60621
Remote Similarity 0.6406 NPC212742
Remote Similarity 0.6404 NPC160666
Remote Similarity 0.6404 NPC284678
Remote Similarity 0.6396 NPC473764
Remote Similarity 0.6396 NPC314940
Remote Similarity 0.6393 NPC8590
Remote Similarity 0.6392 NPC470203
Remote Similarity 0.6392 NPC224632
Remote Similarity 0.6388 NPC477608
Remote Similarity 0.6387 NPC212376
Remote Similarity 0.6387 NPC211572
Remote Similarity 0.6387 NPC80597
Remote Similarity 0.6387 NPC75540
Remote Similarity 0.6387 NPC70922
Remote Similarity 0.6382 NPC317054
Remote Similarity 0.6381 NPC473814
Remote Similarity 0.6381 NPC78767
Remote Similarity 0.6379 NPC41679
Remote Similarity 0.6373 NPC230869
Remote Similarity 0.6372 NPC319232
Remote Similarity 0.6372 NPC476124
Remote Similarity 0.6372 NPC60006
Remote Similarity 0.6372 NPC476121
Remote Similarity 0.6372 NPC24370
Remote Similarity 0.6368 NPC121772
Remote Similarity 0.6368 NPC276657
Remote Similarity 0.6364 NPC476686
Remote Similarity 0.6364 NPC105758
Remote Similarity 0.6364 NPC476688
Remote Similarity 0.636 NPC477634
Remote Similarity 0.636 NPC69843
Remote Similarity 0.636 NPC326363
Remote Similarity 0.6359 NPC246700
Remote Similarity 0.6359 NPC311276
Remote Similarity 0.6359 NPC128751
Remote Similarity 0.6359 NPC61038
Remote Similarity 0.6356 NPC117980
Remote Similarity 0.6355 NPC476098
Remote Similarity 0.6355 NPC212535
Remote Similarity 0.6354 NPC469785
Remote Similarity 0.6347 NPC110182
Remote Similarity 0.6345 NPC278874
Remote Similarity 0.6341 NPC315467
Remote Similarity 0.634 NPC25899
Remote Similarity 0.634 NPC279918
Remote Similarity 0.6335 NPC62995
Remote Similarity 0.6333 NPC13880
Remote Similarity 0.6332 NPC208060
Remote Similarity 0.6332 NPC474409
Remote Similarity 0.633 NPC85273
Remote Similarity 0.633 NPC11464
Remote Similarity 0.6329 NPC106833
Remote Similarity 0.6329 NPC469497
Remote Similarity 0.6325 NPC81175
Remote Similarity 0.6323 NPC48317
Remote Similarity 0.6321 NPC469762
Remote Similarity 0.6321 NPC18487
Remote Similarity 0.6318 NPC151939
Remote Similarity 0.6318 NPC476287

Drug Structure

External Identifiers

TTD   DIB007892
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  214.11
ALogP  -0.8064
MLogP  2.56
XLogP  2.695
HDA  2
HBD  2
Rotatable Bonds  3
TPSA  48.91
RO5 Violation  0