Drug Information

Drug ID:  NPD713
Drug Name:  
Molecular Formula:  C12H12F3N
Canonical SMILES:  FC(c1ccc2c(c1)[C@@H]1CNC[C@H]2C1)(F)F
Standard InCHI:  InChI=1S/C12H12F3N/c13-12(14,15)9-1-2-10-7-3-8(6-16-5-7)11(10)4-9/h1-2,4,7-8,16H,3,5-6H2/t7-,8+/m1/s1
Standard InCHIKey:  RNOBTWYQAWEZHH-SFYZADRCSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD713

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 0.8085 NPC258046
Intermediate Similarity 0.7624 NPC329430
Intermediate Similarity 0.7582 NPC139658
Intermediate Similarity 0.7473 NPC276699
Intermediate Similarity 0.7449 NPC60408
Intermediate Similarity 0.7396 NPC104070
Intermediate Similarity 0.732 NPC133162
Intermediate Similarity 0.732 NPC169016
Intermediate Similarity 0.7312 NPC290638
Intermediate Similarity 0.7222 NPC229235
Intermediate Similarity 0.7053 NPC12857
Intermediate Similarity 0.7019 NPC322040
Remote Similarity 0.699 NPC470926
Remote Similarity 0.6989 NPC113000
Remote Similarity 0.6989 NPC122327
Remote Similarity 0.6989 NPC112609
Remote Similarity 0.6944 NPC474582
Remote Similarity 0.6935 NPC40488
Remote Similarity 0.6882 NPC1901
Remote Similarity 0.6881 NPC239854
Remote Similarity 0.6857 NPC469330
Remote Similarity 0.6847 NPC474695
Remote Similarity 0.6771 NPC325662
Remote Similarity 0.6771 NPC98269
Remote Similarity 0.6703 NPC6107
Remote Similarity 0.6702 NPC54269
Remote Similarity 0.67 NPC119677
Remote Similarity 0.6698 NPC7067
Remote Similarity 0.6667 NPC110264
Remote Similarity 0.6667 NPC231986
Remote Similarity 0.6667 NPC263385
Remote Similarity 0.6667 NPC219246
Remote Similarity 0.6596 NPC158028
Remote Similarity 0.6596 NPC135433
Remote Similarity 0.6596 NPC226999
Remote Similarity 0.6596 NPC1008
Remote Similarity 0.6596 NPC193578
Remote Similarity 0.6596 NPC87099
Remote Similarity 0.6596 NPC280135
Remote Similarity 0.6596 NPC39799
Remote Similarity 0.6593 NPC113837
Remote Similarity 0.6593 NPC289915
Remote Similarity 0.6565 NPC478140
Remote Similarity 0.6562 NPC98976
Remote Similarity 0.6556 NPC21211
Remote Similarity 0.6531 NPC255345
Remote Similarity 0.6526 NPC244738
Remote Similarity 0.6495 NPC271642
Remote Similarity 0.6489 NPC251490
Remote Similarity 0.6458 NPC258492
Remote Similarity 0.6458 NPC96835
Remote Similarity 0.6429 NPC3190
Remote Similarity 0.6429 NPC249018
Remote Similarity 0.6392 NPC307195
Remote Similarity 0.6383 NPC246822
Remote Similarity 0.6383 NPC139416
Remote Similarity 0.6383 NPC213570
Remote Similarity 0.6374 NPC88566
Remote Similarity 0.6371 NPC475915
Remote Similarity 0.6364 NPC313673
Remote Similarity 0.6316 NPC72670
Remote Similarity 0.6304 NPC32312
Remote Similarity 0.6304 NPC198023
Remote Similarity 0.6304 NPC155172
Remote Similarity 0.63 NPC159661
Remote Similarity 0.6286 NPC17497
Remote Similarity 0.6286 NPC305602
Remote Similarity 0.6264 NPC71009
Remote Similarity 0.6264 NPC66517
Remote Similarity 0.6214 NPC474088
Remote Similarity 0.62 NPC245896
Remote Similarity 0.62 NPC66270
Remote Similarity 0.6198 NPC246904
Remote Similarity 0.6196 NPC45756
Remote Similarity 0.6186 NPC24777
Remote Similarity 0.6183 NPC126458
Remote Similarity 0.6182 NPC108339
Remote Similarity 0.617 NPC267443
Remote Similarity 0.6154 NPC310758
Remote Similarity 0.6154 NPC248705
Remote Similarity 0.6154 NPC238023
Remote Similarity 0.6154 NPC54368
Remote Similarity 0.6154 NPC150196
Remote Similarity 0.6154 NPC135924
Remote Similarity 0.6148 NPC473573
Remote Similarity 0.6129 NPC291066
Remote Similarity 0.6129 NPC320656
Remote Similarity 0.6126 NPC471320
Remote Similarity 0.6126 NPC471319
Remote Similarity 0.6122 NPC299134
Remote Similarity 0.6078 NPC315216
Remote Similarity 0.6078 NPC50063
Remote Similarity 0.6064 NPC178527
Remote Similarity 0.6053 NPC469457
Remote Similarity 0.6044 NPC147062
Remote Similarity 0.6042 NPC297358
Remote Similarity 0.6042 NPC200936
Remote Similarity 0.6034 NPC275467
Remote Similarity 0.6022 NPC113670
Remote Similarity 0.6019 NPC176858
Remote Similarity 0.6 NPC327226
Remote Similarity 0.6 NPC108800
Remote Similarity 0.5978 NPC246588
Remote Similarity 0.597 NPC149379
Remote Similarity 0.5963 NPC191444
Remote Similarity 0.5957 NPC264470
Remote Similarity 0.5938 NPC22760
Remote Similarity 0.5934 NPC8235
Remote Similarity 0.5934 NPC64270
Remote Similarity 0.5926 NPC30445
Remote Similarity 0.5926 NPC111233
Remote Similarity 0.5914 NPC29680
Remote Similarity 0.5897 NPC147000
Remote Similarity 0.5897 NPC304761
Remote Similarity 0.5897 NPC226778
Remote Similarity 0.5897 NPC150254
Remote Similarity 0.5889 NPC198841
Remote Similarity 0.5888 NPC203076
Remote Similarity 0.5882 NPC79618
Remote Similarity 0.5882 NPC434
Remote Similarity 0.5878 NPC119326
Remote Similarity 0.5876 NPC473206
Remote Similarity 0.5865 NPC242628
Remote Similarity 0.5859 NPC316896
Remote Similarity 0.5856 NPC314690
Remote Similarity 0.5856 NPC473661
Remote Similarity 0.5851 NPC50266
Remote Similarity 0.5847 NPC67043
Remote Similarity 0.5846 NPC217277
Remote Similarity 0.5833 NPC302790
Remote Similarity 0.5824 NPC212114
Remote Similarity 0.5824 NPC300345
Remote Similarity 0.5824 NPC120441
Remote Similarity 0.5824 NPC65873
Remote Similarity 0.5818 NPC316108
Remote Similarity 0.5806 NPC210849
Remote Similarity 0.5804 NPC246757
Remote Similarity 0.5804 NPC291070
Remote Similarity 0.5802 NPC79698
Remote Similarity 0.5798 NPC191215
Remote Similarity 0.5798 NPC274089
Remote Similarity 0.5789 NPC472258
Remote Similarity 0.5778 NPC149436
Remote Similarity 0.5776 NPC245927
Remote Similarity 0.5769 NPC12035
Remote Similarity 0.5766 NPC475059
Remote Similarity 0.5766 NPC475023
Remote Similarity 0.5761 NPC114327
Remote Similarity 0.5761 NPC36357
Remote Similarity 0.5752 NPC256452
Remote Similarity 0.5752 NPC215351
Remote Similarity 0.5752 NPC20142
Remote Similarity 0.5748 NPC264580
Remote Similarity 0.5745 NPC22786
Remote Similarity 0.5727 NPC298115
Remote Similarity 0.5726 NPC291610
Remote Similarity 0.5714 NPC473418
Remote Similarity 0.5714 NPC167336
Remote Similarity 0.5714 NPC269586
Remote Similarity 0.5714 NPC475057
Remote Similarity 0.5702 NPC77294
Remote Similarity 0.5701 NPC267704
Remote Similarity 0.5692 NPC109151
Remote Similarity 0.5691 NPC275410
Remote Similarity 0.5688 NPC471638
Remote Similarity 0.5688 NPC473031
Remote Similarity 0.5686 NPC259989
Remote Similarity 0.5686 NPC174803
Remote Similarity 0.5676 NPC26224
Remote Similarity 0.5664 NPC311330
Remote Similarity 0.5664 NPC471309
Remote Similarity 0.5662 NPC473962
Remote Similarity 0.566 NPC14326
Remote Similarity 0.5659 NPC326232
Remote Similarity 0.5656 NPC158854
Remote Similarity 0.5652 NPC293628
Remote Similarity 0.5652 NPC122493
Remote Similarity 0.5652 NPC10781
Remote Similarity 0.5641 NPC472879
Remote Similarity 0.5639 NPC252794
Remote Similarity 0.5636 NPC12429
Remote Similarity 0.5635 NPC101139
Remote Similarity 0.563 NPC56168
Remote Similarity 0.5625 NPC133461
Remote Similarity 0.5625 NPC125226
Remote Similarity 0.5625 NPC220596
Remote Similarity 0.5625 NPC226438
Remote Similarity 0.5619 NPC475289
Remote Similarity 0.5619 NPC475573
Remote Similarity 0.5615 NPC273830
Remote Similarity 0.5615 NPC314192
Remote Similarity 0.5614 NPC161972
Remote Similarity 0.5614 NPC303045
Remote Similarity 0.5604 NPC277704
Remote Similarity 0.5603 NPC226096
Remote Similarity 0.5603 NPC108606
Remote Similarity 0.5603 NPC164514
Remote Similarity 0.5603 NPC290515
Remote Similarity 0.5603 NPC303611

Drug Structure

External Identifiers

TTD   DIB014382
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   69604735
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  227.09
ALogP  0.1511
MLogP  2.34
XLogP  3.515
HDA  1
HBD  1
Rotatable Bonds  4
TPSA  12.03
RO5 Violation  0