Drug Information

Drug ID:  NPD4457
Drug Name:  Vofopitant
Molecular Formula:  C21H23F3N6O
Canonical SMILES:  COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)n1nnnc1C(F)(F)F
Standard InCHI:  InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1
Standard InCHIKey:  XILNRORTJVDYRH-HKUYNNGSSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4457

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 0.7411 NPC187145
Intermediate Similarity 0.7349 NPC476465
Intermediate Similarity 0.7216 NPC26850
Intermediate Similarity 0.7183 NPC329793
Intermediate Similarity 0.7183 NPC315957
Intermediate Similarity 0.7182 NPC478074
Intermediate Similarity 0.7163 NPC471593
Intermediate Similarity 0.7136 NPC471603
Intermediate Similarity 0.7122 NPC176127
Intermediate Similarity 0.7103 NPC329747
Intermediate Similarity 0.7103 NPC176538
Intermediate Similarity 0.7091 NPC208284
Intermediate Similarity 0.7087 NPC160666
Intermediate Similarity 0.7083 NPC223427
Intermediate Similarity 0.7081 NPC76748
Intermediate Similarity 0.7074 NPC315822
Intermediate Similarity 0.7062 NPC26872
Intermediate Similarity 0.7048 NPC130570
Intermediate Similarity 0.7048 NPC92111
Intermediate Similarity 0.7033 NPC296527
Intermediate Similarity 0.7031 NPC157931
Intermediate Similarity 0.7023 NPC19872
Intermediate Similarity 0.702 NPC177404
Remote Similarity 0.699 NPC144114
Remote Similarity 0.699 NPC477891
Remote Similarity 0.6981 NPC307963
Remote Similarity 0.6972 NPC285558
Remote Similarity 0.6968 NPC471304
Remote Similarity 0.6964 NPC148183
Remote Similarity 0.6964 NPC152768
Remote Similarity 0.6948 NPC131017
Remote Similarity 0.6946 NPC208060
Remote Similarity 0.6941 NPC472111
Remote Similarity 0.6937 NPC242923
Remote Similarity 0.693 NPC280272
Remote Similarity 0.6927 NPC162484
Remote Similarity 0.6923 NPC84478
Remote Similarity 0.6916 NPC472099
Remote Similarity 0.6916 NPC13880
Remote Similarity 0.6912 NPC232727
Remote Similarity 0.6909 NPC193777
Remote Similarity 0.6892 NPC167860
Remote Similarity 0.6892 NPC123976
Remote Similarity 0.6875 NPC471080
Remote Similarity 0.6875 NPC469592
Remote Similarity 0.6869 NPC280638
Remote Similarity 0.6866 NPC121772
Remote Similarity 0.6853 NPC471762
Remote Similarity 0.6852 NPC72211
Remote Similarity 0.6847 NPC201697
Remote Similarity 0.6844 NPC470549
Remote Similarity 0.6837 NPC70259
Remote Similarity 0.6831 NPC56271
Remote Similarity 0.6829 NPC312872
Remote Similarity 0.6828 NPC96321
Remote Similarity 0.6814 NPC476686
Remote Similarity 0.6814 NPC105758
Remote Similarity 0.6814 NPC170114
Remote Similarity 0.6814 NPC476688
Remote Similarity 0.681 NPC257851
Remote Similarity 0.6806 NPC267928
Remote Similarity 0.6806 NPC243834
Remote Similarity 0.6806 NPC70956
Remote Similarity 0.6802 NPC475910
Remote Similarity 0.6798 NPC278874
Remote Similarity 0.6791 NPC205934
Remote Similarity 0.6791 NPC43787
Remote Similarity 0.6789 NPC249040
Remote Similarity 0.6781 NPC66777
Remote Similarity 0.6777 NPC204385
Remote Similarity 0.6765 NPC30540
Remote Similarity 0.6759 NPC251090
Remote Similarity 0.6756 NPC48353
Remote Similarity 0.6756 NPC472098
Remote Similarity 0.6754 NPC469594
Remote Similarity 0.6752 NPC115595
Remote Similarity 0.675 NPC478081
Remote Similarity 0.675 NPC473540
Remote Similarity 0.6743 NPC18487
Remote Similarity 0.674 NPC62995
Remote Similarity 0.6739 NPC310118
Remote Similarity 0.6737 NPC180504
Remote Similarity 0.6726 NPC266931
Remote Similarity 0.6725 NPC213530
Remote Similarity 0.6725 NPC308906
Remote Similarity 0.6725 NPC193267
Remote Similarity 0.6724 NPC471615
Remote Similarity 0.6721 NPC472031
Remote Similarity 0.6721 NPC472067
Remote Similarity 0.6721 NPC472066
Remote Similarity 0.6716 NPC285635
Remote Similarity 0.6711 NPC305984
Remote Similarity 0.6709 NPC314954
Remote Similarity 0.6708 NPC477066
Remote Similarity 0.6697 NPC476138
Remote Similarity 0.6697 NPC245816
Remote Similarity 0.6696 NPC476116
Remote Similarity 0.6696 NPC469589
Remote Similarity 0.6696 NPC174672
Remote Similarity 0.6696 NPC86078
Remote Similarity 0.6695 NPC227908
Remote Similarity 0.6695 NPC2497
Remote Similarity 0.6682 NPC194967
Remote Similarity 0.6682 NPC476044
Remote Similarity 0.6682 NPC267423
Remote Similarity 0.668 NPC478082
Remote Similarity 0.668 NPC477067
Remote Similarity 0.6667 NPC206201
Remote Similarity 0.6667 NPC475070
Remote Similarity 0.6653 NPC316756
Remote Similarity 0.6652 NPC291535
Remote Similarity 0.6652 NPC475112
Remote Similarity 0.6652 NPC475085
Remote Similarity 0.6652 NPC82548
Remote Similarity 0.6636 NPC128751
Remote Similarity 0.6636 NPC242928
Remote Similarity 0.6636 NPC246700
Remote Similarity 0.6623 NPC323969
Remote Similarity 0.662 NPC324149
Remote Similarity 0.6619 NPC222592
Remote Similarity 0.6619 NPC168486
Remote Similarity 0.6612 NPC171393
Remote Similarity 0.6612 NPC295452
Remote Similarity 0.6612 NPC39092
Remote Similarity 0.6609 NPC473041
Remote Similarity 0.6608 NPC473180
Remote Similarity 0.6608 NPC26679
Remote Similarity 0.6608 NPC94157
Remote Similarity 0.6607 NPC243850
Remote Similarity 0.6606 NPC242209
Remote Similarity 0.6605 NPC106833
Remote Similarity 0.6605 NPC469497
Remote Similarity 0.6596 NPC470126
Remote Similarity 0.6596 NPC110151
Remote Similarity 0.6593 NPC11464
Remote Similarity 0.6592 NPC16452
Remote Similarity 0.6592 NPC476581
Remote Similarity 0.6592 NPC36229
Remote Similarity 0.659 NPC84853
Remote Similarity 0.658 NPC250178
Remote Similarity 0.6578 NPC287208
Remote Similarity 0.6577 NPC199277
Remote Similarity 0.6577 NPC135887
Remote Similarity 0.6571 NPC17437
Remote Similarity 0.6569 NPC118511
Remote Similarity 0.6568 NPC253580
Remote Similarity 0.6562 NPC476106
Remote Similarity 0.6555 NPC469554
Remote Similarity 0.6555 NPC101543
Remote Similarity 0.6549 NPC185782
Remote Similarity 0.6549 NPC473181
Remote Similarity 0.6544 NPC195268
Remote Similarity 0.6544 NPC133140
Remote Similarity 0.6544 NPC99666
Remote Similarity 0.6542 NPC295228
Remote Similarity 0.6538 NPC474409
Remote Similarity 0.6535 NPC53069
Remote Similarity 0.6535 NPC264176
Remote Similarity 0.6535 NPC296482
Remote Similarity 0.6535 NPC202768
Remote Similarity 0.653 NPC472193
Remote Similarity 0.6524 NPC280799
Remote Similarity 0.6524 NPC283152
Remote Similarity 0.6522 NPC183407
Remote Similarity 0.6522 NPC476518
Remote Similarity 0.6522 NPC164664
Remote Similarity 0.652 NPC224632
Remote Similarity 0.652 NPC113369
Remote Similarity 0.652 NPC5145
Remote Similarity 0.652 NPC199667
Remote Similarity 0.6518 NPC264166
Remote Similarity 0.6518 NPC165349
Remote Similarity 0.6518 NPC118832
Remote Similarity 0.6518 NPC329708
Remote Similarity 0.6518 NPC47059
Remote Similarity 0.6518 NPC274291
Remote Similarity 0.6512 NPC254762
Remote Similarity 0.6512 NPC66083
Remote Similarity 0.6511 NPC21638
Remote Similarity 0.6509 NPC474798
Remote Similarity 0.6504 NPC472068
Remote Similarity 0.6502 NPC295898
Remote Similarity 0.65 NPC153042
Remote Similarity 0.6498 NPC252251
Remote Similarity 0.6498 NPC311906
Remote Similarity 0.649 NPC14651
Remote Similarity 0.649 NPC121658
Remote Similarity 0.649 NPC258773
Remote Similarity 0.6489 NPC474145
Remote Similarity 0.6489 NPC475841
Remote Similarity 0.6486 NPC11017
Remote Similarity 0.6485 NPC475720
Remote Similarity 0.6485 NPC474192
Remote Similarity 0.6481 NPC472289
Remote Similarity 0.6481 NPC477533
Remote Similarity 0.6481 NPC230805
Remote Similarity 0.648 NPC303374
Remote Similarity 0.6476 NPC174758
Remote Similarity 0.6466 NPC303658
Remote Similarity 0.6465 NPC171171

Drug Structure

External Identifiers

TTD   DIB015475
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918331
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  432.19
ALogP  -0.4349
MLogP  2.67
XLogP  5.557
HDA  6
HBD  2
Rotatable Bonds  11
TPSA  76.37
RO5 Violation  1