Drug Information

Drug ID:  NPD821
Drug Name:  Bufexamac
Molecular Formula:  C12H17NO3
Canonical SMILES:  CCCCOc1ccc(cc1)CC(=NO)O
Standard InCHI:  InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
Standard InCHIKey:  MXJWRABVEGLYDG-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD821

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 0.9048 NPC108875
High Similarity 0.9048 NPC38079
High Similarity 0.8962 NPC470393
High Similarity 0.8679 NPC51633
High Similarity 0.8667 NPC100870
High Similarity 0.8598 NPC192596
High Similarity 0.8545 NPC309982
Intermediate Similarity 0.8482 NPC166837
Intermediate Similarity 0.8462 NPC263835
Intermediate Similarity 0.844 NPC473855
Intermediate Similarity 0.844 NPC8302
Intermediate Similarity 0.8376 NPC256369
Intermediate Similarity 0.8318 NPC471576
Intermediate Similarity 0.8269 NPC321956
Intermediate Similarity 0.8257 NPC305205
Intermediate Similarity 0.823 NPC46844
Intermediate Similarity 0.822 NPC43275
Intermediate Similarity 0.8198 NPC113457
Intermediate Similarity 0.8174 NPC26524
Intermediate Similarity 0.8173 NPC71853
Intermediate Similarity 0.8142 NPC474272
Intermediate Similarity 0.8125 NPC194034
Intermediate Similarity 0.8125 NPC251306
Intermediate Similarity 0.8103 NPC235250
Intermediate Similarity 0.8095 NPC247018
Intermediate Similarity 0.8095 NPC307123
Intermediate Similarity 0.8095 NPC97870
Intermediate Similarity 0.8077 NPC8002
Intermediate Similarity 0.8077 NPC177844
Intermediate Similarity 0.8077 NPC259134
Intermediate Similarity 0.8077 NPC99886
Intermediate Similarity 0.807 NPC137685
Intermediate Similarity 0.8056 NPC107619
Intermediate Similarity 0.8056 NPC95755
Intermediate Similarity 0.8053 NPC146530
Intermediate Similarity 0.8053 NPC75440
Intermediate Similarity 0.8036 NPC176971
Intermediate Similarity 0.8034 NPC303370
Intermediate Similarity 0.8018 NPC283546
Intermediate Similarity 0.8 NPC307425
Intermediate Similarity 0.8 NPC53596
Intermediate Similarity 0.8 NPC471308
Intermediate Similarity 0.8 NPC160120
Intermediate Similarity 0.8 NPC289330
Intermediate Similarity 0.8 NPC55300
Intermediate Similarity 0.8 NPC17388
Intermediate Similarity 0.7967 NPC95733
Intermediate Similarity 0.7967 NPC62101
Intermediate Similarity 0.7965 NPC151530
Intermediate Similarity 0.7965 NPC258171
Intermediate Similarity 0.7965 NPC157473
Intermediate Similarity 0.7953 NPC470392
Intermediate Similarity 0.7949 NPC161696
Intermediate Similarity 0.7946 NPC128730
Intermediate Similarity 0.7944 NPC471581
Intermediate Similarity 0.7931 NPC115379
Intermediate Similarity 0.7931 NPC165646
Intermediate Similarity 0.7913 NPC88868
Intermediate Similarity 0.7913 NPC231251
Intermediate Similarity 0.7913 NPC25067
Intermediate Similarity 0.7909 NPC107101
Intermediate Similarity 0.7903 NPC29477
Intermediate Similarity 0.7895 NPC291837
Intermediate Similarity 0.7895 NPC201959
Intermediate Similarity 0.7886 NPC211218
Intermediate Similarity 0.7863 NPC301735
Intermediate Similarity 0.7857 NPC474603
Intermediate Similarity 0.7857 NPC12987
Intermediate Similarity 0.7845 NPC266932
Intermediate Similarity 0.7838 NPC300166
Intermediate Similarity 0.7826 NPC234639
Intermediate Similarity 0.7815 NPC258992
Intermediate Similarity 0.7812 NPC471953
Intermediate Similarity 0.7812 NPC274732
Intermediate Similarity 0.7807 NPC233320
Intermediate Similarity 0.7805 NPC471314
Intermediate Similarity 0.7805 NPC471315
Intermediate Similarity 0.7788 NPC473393
Intermediate Similarity 0.7788 NPC238115
Intermediate Similarity 0.7788 NPC42383
Intermediate Similarity 0.7787 NPC183262
Intermediate Similarity 0.7778 NPC191302
Intermediate Similarity 0.7768 NPC298224
Intermediate Similarity 0.7768 NPC179686
Intermediate Similarity 0.776 NPC320242
Intermediate Similarity 0.7752 NPC169766
Intermediate Similarity 0.7748 NPC13755
Intermediate Similarity 0.7739 NPC97811
Intermediate Similarity 0.7731 NPC51345
Intermediate Similarity 0.7727 NPC470161
Intermediate Similarity 0.7727 NPC175298
Intermediate Similarity 0.7719 NPC326447
Intermediate Similarity 0.7719 NPC92623
Intermediate Similarity 0.7719 NPC326801
Intermediate Similarity 0.7719 NPC231705
Intermediate Similarity 0.7719 NPC135464
Intermediate Similarity 0.7712 NPC35344
Intermediate Similarity 0.7712 NPC141003
Intermediate Similarity 0.7705 NPC321133
Intermediate Similarity 0.7699 NPC292792
Intermediate Similarity 0.7699 NPC38209
Intermediate Similarity 0.7699 NPC2518
Intermediate Similarity 0.7692 NPC173746
Intermediate Similarity 0.7692 NPC156840
Intermediate Similarity 0.7692 NPC8547
Intermediate Similarity 0.7692 NPC257124
Intermediate Similarity 0.7686 NPC283616
Intermediate Similarity 0.7686 NPC74821
Intermediate Similarity 0.7685 NPC325292
Intermediate Similarity 0.7685 NPC138117
Intermediate Similarity 0.7672 NPC258056
Intermediate Similarity 0.7672 NPC259554
Intermediate Similarity 0.7669 NPC83289
Intermediate Similarity 0.7669 NPC189724
Intermediate Similarity 0.7669 NPC212850
Intermediate Similarity 0.7664 NPC300017
Intermediate Similarity 0.7661 NPC36016
Intermediate Similarity 0.7661 NPC100099
Intermediate Similarity 0.7661 NPC71090
Intermediate Similarity 0.7661 NPC150026
Intermediate Similarity 0.7658 NPC171843
Intermediate Similarity 0.7652 NPC227894
Intermediate Similarity 0.7642 NPC83279
Intermediate Similarity 0.7642 NPC25493
Intermediate Similarity 0.7642 NPC113460
Intermediate Similarity 0.7638 NPC198798
Intermediate Similarity 0.7638 NPC153990
Intermediate Similarity 0.7632 NPC154899
Intermediate Similarity 0.7632 NPC233396
Intermediate Similarity 0.7627 NPC474920
Intermediate Similarity 0.7627 NPC199462
Intermediate Similarity 0.7623 NPC163036
Intermediate Similarity 0.7623 NPC295259
Intermediate Similarity 0.7611 NPC178902
Intermediate Similarity 0.7607 NPC106141
Intermediate Similarity 0.7607 NPC474149
Intermediate Similarity 0.7603 NPC142042
Intermediate Similarity 0.7603 NPC86947
Intermediate Similarity 0.7603 NPC164386
Intermediate Similarity 0.7603 NPC323948
Intermediate Similarity 0.76 NPC38761
Intermediate Similarity 0.76 NPC76465
Intermediate Similarity 0.7597 NPC114102
Intermediate Similarity 0.7586 NPC241549
Intermediate Similarity 0.7583 NPC296526
Intermediate Similarity 0.7583 NPC464
Intermediate Similarity 0.7583 NPC185541
Intermediate Similarity 0.7581 NPC54972
Intermediate Similarity 0.7581 NPC127389
Intermediate Similarity 0.7581 NPC290451
Intermediate Similarity 0.757 NPC123273
Intermediate Similarity 0.757 NPC177420
Intermediate Similarity 0.757 NPC318325
Intermediate Similarity 0.757 NPC242240
Intermediate Similarity 0.757 NPC280347
Intermediate Similarity 0.7565 NPC1065
Intermediate Similarity 0.7565 NPC473653
Intermediate Similarity 0.7563 NPC303522
Intermediate Similarity 0.7563 NPC90903
Intermediate Similarity 0.7563 NPC109241
Intermediate Similarity 0.7561 NPC60589
Intermediate Similarity 0.7561 NPC8283
Intermediate Similarity 0.7561 NPC41801
Intermediate Similarity 0.7561 NPC258979
Intermediate Similarity 0.7561 NPC93398
Intermediate Similarity 0.7561 NPC469708
Intermediate Similarity 0.7559 NPC301713
Intermediate Similarity 0.7547 NPC23167
Intermediate Similarity 0.7545 NPC313650
Intermediate Similarity 0.7544 NPC109637
Intermediate Similarity 0.7544 NPC241224
Intermediate Similarity 0.7542 NPC78918
Intermediate Similarity 0.7542 NPC139617
Intermediate Similarity 0.7542 NPC275627
Intermediate Similarity 0.7541 NPC101503
Intermediate Similarity 0.7541 NPC474040
Intermediate Similarity 0.7541 NPC293424
Intermediate Similarity 0.7541 NPC474214
Intermediate Similarity 0.754 NPC94276
Intermediate Similarity 0.754 NPC197351
Intermediate Similarity 0.754 NPC48990
Intermediate Similarity 0.754 NPC114901
Intermediate Similarity 0.754 NPC86502
Intermediate Similarity 0.754 NPC106914
Intermediate Similarity 0.754 NPC134195
Intermediate Similarity 0.754 NPC109822
Intermediate Similarity 0.754 NPC293701
Intermediate Similarity 0.754 NPC246648
Intermediate Similarity 0.7538 NPC130595
Intermediate Similarity 0.7538 NPC93882
Intermediate Similarity 0.7522 NPC12714
Intermediate Similarity 0.7522 NPC310905
Intermediate Similarity 0.7522 NPC84325
Intermediate Similarity 0.7521 NPC7097
Intermediate Similarity 0.7521 NPC19290
Intermediate Similarity 0.7521 NPC85292
Intermediate Similarity 0.7521 NPC36108
Intermediate Similarity 0.7521 NPC246358
Intermediate Similarity 0.7521 NPC54507
Intermediate Similarity 0.7521 NPC233731

Drug Structure

External Identifiers

TTD   DIB005194
DrugBank  
ChEMBL  
IUPHAR/BPS   7498
PharmaGKB  
KEGG Drug  
PubChem CID   2466
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  223.12
ALogP  -0.8303
MLogP  2.34
XLogP  3.174
HDA  1
HBD  2
Rotatable Bonds  9
TPSA  62.05
RO5 Violation  0