Drug Information

Drug ID:  NPD968
Drug Name:  Monobenzone
Molecular Formula:  C13H12O2
Canonical SMILES:  Oc1ccc(cc1)OCc1ccccc1
Standard InCHI:  InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2
Standard InCHIKey:  VYQNWZOUAUKGHI-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD968

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 0.9327 NPC266932
High Similarity 0.9159 NPC301321
High Similarity 0.875 NPC8302
High Similarity 0.8727 NPC154256
High Similarity 0.8727 NPC290470
High Similarity 0.8704 NPC474920
High Similarity 0.8679 NPC169450
High Similarity 0.8667 NPC113457
High Similarity 0.8654 NPC108875
High Similarity 0.8654 NPC12987
High Similarity 0.8654 NPC38079
High Similarity 0.8654 NPC474603
High Similarity 0.8641 NPC51633
High Similarity 0.8585 NPC233320
High Similarity 0.8571 NPC470393
High Similarity 0.8558 NPC192596
High Similarity 0.8505 NPC241549
High Similarity 0.8505 NPC75440
Intermediate Similarity 0.8468 NPC473718
Intermediate Similarity 0.8447 NPC100870
Intermediate Similarity 0.8411 NPC194034
Intermediate Similarity 0.8407 NPC74821
Intermediate Similarity 0.8407 NPC283616
Intermediate Similarity 0.8381 NPC305205
Intermediate Similarity 0.835 NPC95755
Intermediate Similarity 0.8348 NPC473875
Intermediate Similarity 0.8333 NPC32152
Intermediate Similarity 0.8333 NPC201959
Intermediate Similarity 0.8333 NPC295259
Intermediate Similarity 0.8318 NPC326801
Intermediate Similarity 0.8302 NPC130817
Intermediate Similarity 0.8283 NPC157213
Intermediate Similarity 0.8276 NPC476165
Intermediate Similarity 0.8273 NPC255068
Intermediate Similarity 0.8273 NPC275627
Intermediate Similarity 0.8261 NPC8283
Intermediate Similarity 0.8261 NPC232295
Intermediate Similarity 0.8261 NPC93398
Intermediate Similarity 0.8261 NPC258979
Intermediate Similarity 0.8261 NPC474131
Intermediate Similarity 0.8257 NPC474272
Intermediate Similarity 0.823 NPC69539
Intermediate Similarity 0.823 NPC163398
Intermediate Similarity 0.822 NPC74478
Intermediate Similarity 0.8214 NPC161696
Intermediate Similarity 0.8214 NPC470837
Intermediate Similarity 0.819 NPC318357
Intermediate Similarity 0.819 NPC475529
Intermediate Similarity 0.8182 NPC94045
Intermediate Similarity 0.8182 NPC46844
Intermediate Similarity 0.8174 NPC471449
Intermediate Similarity 0.8174 NPC51341
Intermediate Similarity 0.8174 NPC163036
Intermediate Similarity 0.8165 NPC206341
Intermediate Similarity 0.8158 NPC238176
Intermediate Similarity 0.8158 NPC187993
Intermediate Similarity 0.8158 NPC86947
Intermediate Similarity 0.8148 NPC135464
Intermediate Similarity 0.8148 NPC92623
Intermediate Similarity 0.8142 NPC296526
Intermediate Similarity 0.8136 NPC261992
Intermediate Similarity 0.8125 NPC35344
Intermediate Similarity 0.8125 NPC141003
Intermediate Similarity 0.8125 NPC301735
Intermediate Similarity 0.812 NPC193364
Intermediate Similarity 0.812 NPC127389
Intermediate Similarity 0.812 NPC54972
Intermediate Similarity 0.812 NPC290451
Intermediate Similarity 0.8113 NPC300166
Intermediate Similarity 0.8108 NPC296920
Intermediate Similarity 0.8108 NPC90520
Intermediate Similarity 0.8103 NPC14177
Intermediate Similarity 0.8095 NPC307039
Intermediate Similarity 0.8095 NPC471576
Intermediate Similarity 0.8091 NPC306045
Intermediate Similarity 0.8091 NPC265211
Intermediate Similarity 0.8073 NPC251306
Intermediate Similarity 0.8067 NPC61685
Intermediate Similarity 0.8061 NPC125306
Intermediate Similarity 0.8056 NPC154899
Intermediate Similarity 0.8056 NPC475269
Intermediate Similarity 0.8056 NPC473855
Intermediate Similarity 0.8056 NPC233396
Intermediate Similarity 0.8053 NPC22610
Intermediate Similarity 0.8053 NPC276737
Intermediate Similarity 0.8053 NPC235250
Intermediate Similarity 0.8051 NPC100099
Intermediate Similarity 0.8051 NPC46586
Intermediate Similarity 0.8051 NPC204535
Intermediate Similarity 0.8051 NPC150026
Intermediate Similarity 0.8051 NPC188997
Intermediate Similarity 0.8051 NPC36016
Intermediate Similarity 0.8039 NPC321956
Intermediate Similarity 0.8039 NPC45040
Intermediate Similarity 0.8036 NPC98372
Intermediate Similarity 0.8036 NPC280606
Intermediate Similarity 0.8034 NPC100108
Intermediate Similarity 0.8034 NPC96423
Intermediate Similarity 0.8034 NPC129176
Intermediate Similarity 0.8034 NPC277798
Intermediate Similarity 0.802 NPC99886
Intermediate Similarity 0.802 NPC259134
Intermediate Similarity 0.802 NPC177844
Intermediate Similarity 0.802 NPC8002
Intermediate Similarity 0.8018 NPC141068
Intermediate Similarity 0.8 NPC81641
Intermediate Similarity 0.8 NPC167571
Intermediate Similarity 0.8 NPC28476
Intermediate Similarity 0.8 NPC278552
Intermediate Similarity 0.8 NPC207179
Intermediate Similarity 0.8 NPC133407
Intermediate Similarity 0.7983 NPC474130
Intermediate Similarity 0.7983 NPC76465
Intermediate Similarity 0.7983 NPC38761
Intermediate Similarity 0.7982 NPC167934
Intermediate Similarity 0.7982 NPC464
Intermediate Similarity 0.7982 NPC185541
Intermediate Similarity 0.7982 NPC232165
Intermediate Similarity 0.7982 NPC53906
Intermediate Similarity 0.7982 NPC808
Intermediate Similarity 0.7982 NPC51345
Intermediate Similarity 0.7966 NPC190454
Intermediate Similarity 0.7966 NPC97432
Intermediate Similarity 0.7963 NPC283546
Intermediate Similarity 0.7951 NPC63179
Intermediate Similarity 0.7946 NPC55300
Intermediate Similarity 0.7944 NPC12221
Intermediate Similarity 0.7941 NPC300017
Intermediate Similarity 0.7941 NPC71853
Intermediate Similarity 0.7941 NPC318429
Intermediate Similarity 0.7941 NPC312304
Intermediate Similarity 0.7934 NPC26879
Intermediate Similarity 0.7934 NPC191037
Intermediate Similarity 0.7934 NPC178284
Intermediate Similarity 0.7934 NPC262573
Intermediate Similarity 0.7934 NPC283049
Intermediate Similarity 0.7934 NPC471215
Intermediate Similarity 0.7934 NPC230479
Intermediate Similarity 0.7934 NPC50315
Intermediate Similarity 0.7934 NPC58607
Intermediate Similarity 0.7928 NPC149545
Intermediate Similarity 0.7925 NPC216468
Intermediate Similarity 0.7925 NPC51333
Intermediate Similarity 0.7925 NPC78119
Intermediate Similarity 0.7925 NPC314803
Intermediate Similarity 0.7925 NPC171843
Intermediate Similarity 0.7925 NPC132078
Intermediate Similarity 0.7921 NPC104216
Intermediate Similarity 0.7917 NPC109822
Intermediate Similarity 0.7917 NPC293701
Intermediate Similarity 0.7917 NPC134195
Intermediate Similarity 0.7917 NPC246648
Intermediate Similarity 0.7917 NPC114901
Intermediate Similarity 0.7917 NPC48990
Intermediate Similarity 0.7917 NPC147896
Intermediate Similarity 0.7917 NPC190086
Intermediate Similarity 0.7917 NPC106914
Intermediate Similarity 0.7917 NPC86502
Intermediate Similarity 0.7917 NPC197351
Intermediate Similarity 0.7917 NPC94276
Intermediate Similarity 0.7917 NPC276962
Intermediate Similarity 0.7917 NPC248557
Intermediate Similarity 0.7913 NPC54507
Intermediate Similarity 0.7913 NPC19290
Intermediate Similarity 0.7913 NPC150624
Intermediate Similarity 0.7913 NPC203113
Intermediate Similarity 0.7913 NPC229147
Intermediate Similarity 0.7913 NPC85292
Intermediate Similarity 0.7913 NPC141090
Intermediate Similarity 0.7909 NPC260952
Intermediate Similarity 0.7903 NPC193334
Intermediate Similarity 0.7895 NPC87563
Intermediate Similarity 0.7895 NPC228287
Intermediate Similarity 0.7895 NPC180508
Intermediate Similarity 0.789 NPC128730
Intermediate Similarity 0.789 NPC227255
Intermediate Similarity 0.7885 NPC128062
Intermediate Similarity 0.7885 NPC151715
Intermediate Similarity 0.7881 NPC45663
Intermediate Similarity 0.7881 NPC269242
Intermediate Similarity 0.7879 NPC23837
Intermediate Similarity 0.7876 NPC42911
Intermediate Similarity 0.7876 NPC153795
Intermediate Similarity 0.7876 NPC115379
Intermediate Similarity 0.7876 NPC165646
Intermediate Similarity 0.7876 NPC290353
Intermediate Similarity 0.787 NPC233827
Intermediate Similarity 0.7869 NPC41706
Intermediate Similarity 0.7869 NPC118787
Intermediate Similarity 0.7869 NPC216836
Intermediate Similarity 0.7869 NPC111247
Intermediate Similarity 0.7869 NPC292056
Intermediate Similarity 0.7869 NPC319625
Intermediate Similarity 0.7869 NPC163332
Intermediate Similarity 0.7869 NPC183181
Intermediate Similarity 0.7869 NPC147821
Intermediate Similarity 0.7869 NPC50368
Intermediate Similarity 0.7863 NPC256369
Intermediate Similarity 0.7857 NPC183700
Intermediate Similarity 0.7851 NPC194519

Drug Structure

External Identifiers

TTD   DAP000830
DrugBank   DB00600
ChEMBL   CHEMBL1388
IUPHAR/BPS   6830
PharmaGKB   PA164764582
KEGG Drug   D05072
PubChem CID   7638
ChEBI   34380
CAS Number  103-16-2

Drug Properties

Molecular Weight  200.08
ALogP  -0.6028
MLogP  2.67
XLogP  4.297
HDA  0
HBD  1
Rotatable Bonds  4
TPSA  29.46
RO5 Violation  0