Drug Information

Drug ID:  NPD642
Drug Name:  
Molecular Formula:  C11H6O3
Canonical SMILES:  O=c1ccc2c(o1)c1ccoc1cc2
Standard InCHI:  InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
Standard InCHIKey:  XDROKJSWHURZGO-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD642

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 1.0 NPC246903
High Similarity 0.9855 NPC166858
High Similarity 0.9855 NPC51146
High Similarity 0.9718 NPC88445
High Similarity 0.9716 NPC74539
High Similarity 0.9716 NPC304443
High Similarity 0.965 NPC191104
High Similarity 0.9571 NPC313036
High Similarity 0.9514 NPC155882
High Similarity 0.951 NPC266743
High Similarity 0.9437 NPC208584
High Similarity 0.9371 NPC190572
High Similarity 0.9362 NPC254010
High Similarity 0.9357 NPC262635
High Similarity 0.9262 NPC269495
High Similarity 0.9257 NPC295608
High Similarity 0.9257 NPC278010
High Similarity 0.9257 NPC250769
High Similarity 0.9241 NPC306788
High Similarity 0.9189 NPC131725
High Similarity 0.9172 NPC198427
High Similarity 0.9139 NPC49009
High Similarity 0.9139 NPC169
High Similarity 0.9133 NPC270044
High Similarity 0.9116 NPC135303
High Similarity 0.9116 NPC148423
High Similarity 0.9079 NPC14822
High Similarity 0.9054 NPC472407
High Similarity 0.9021 NPC470856
High Similarity 0.9013 NPC303210
High Similarity 0.9013 NPC95472
High Similarity 0.9013 NPC239270
High Similarity 0.8993 NPC130015
High Similarity 0.8993 NPC38361
High Similarity 0.8986 NPC472406
High Similarity 0.8961 NPC179464
High Similarity 0.8947 NPC33320
High Similarity 0.8933 NPC41719
High Similarity 0.8926 NPC116604
High Similarity 0.8926 NPC98028
High Similarity 0.8896 NPC78612
High Similarity 0.8896 NPC234536
High Similarity 0.8889 NPC243509
High Similarity 0.8881 NPC36414
High Similarity 0.8874 NPC233776
High Similarity 0.8873 NPC29638
High Similarity 0.8873 NPC472516
High Similarity 0.8867 NPC263676
High Similarity 0.8846 NPC155264
High Similarity 0.8846 NPC67450
High Similarity 0.8846 NPC193881
High Similarity 0.8846 NPC210460
High Similarity 0.8836 NPC17262
High Similarity 0.8831 NPC216092
High Similarity 0.8819 NPC136095
High Similarity 0.8819 NPC472515
High Similarity 0.8811 NPC253616
High Similarity 0.8742 NPC253872
High Similarity 0.8741 NPC268081
High Similarity 0.8718 NPC15819
High Similarity 0.8693 NPC247677
High Similarity 0.8693 NPC160015
High Similarity 0.8681 NPC103001
High Similarity 0.8667 NPC226644
High Similarity 0.8667 NPC37226
High Similarity 0.8662 NPC247743
High Similarity 0.8662 NPC173149
High Similarity 0.8662 NPC179015
High Similarity 0.8652 NPC175159
High Similarity 0.8645 NPC260296
High Similarity 0.8645 NPC115432
High Similarity 0.8636 NPC260902
High Similarity 0.8636 NPC296957
High Similarity 0.8618 NPC67654
High Similarity 0.8618 NPC41326
High Similarity 0.8592 NPC229646
High Similarity 0.8591 NPC51641
High Similarity 0.8591 NPC300267
High Similarity 0.859 NPC264293
High Similarity 0.8582 NPC472517
High Similarity 0.8581 NPC476350
High Similarity 0.8581 NPC476349
High Similarity 0.8581 NPC225884
High Similarity 0.8581 NPC244750
High Similarity 0.8571 NPC72455
High Similarity 0.8571 NPC233956
High Similarity 0.8571 NPC470625
High Similarity 0.8562 NPC122365
High Similarity 0.8562 NPC1477
High Similarity 0.8562 NPC473209
High Similarity 0.8562 NPC144288
High Similarity 0.8562 NPC213608
High Similarity 0.8562 NPC281835
High Similarity 0.8562 NPC137009
High Similarity 0.8553 NPC156244
High Similarity 0.8553 NPC290671
High Similarity 0.8553 NPC170169
High Similarity 0.8543 NPC39929
High Similarity 0.8543 NPC317492
High Similarity 0.8543 NPC296030
High Similarity 0.8535 NPC193998
High Similarity 0.8533 NPC12148
High Similarity 0.8533 NPC130581
High Similarity 0.8531 NPC292998
High Similarity 0.8523 NPC171656
High Similarity 0.8523 NPC155144
High Similarity 0.8516 NPC65504
High Similarity 0.8514 NPC53192
High Similarity 0.8506 NPC474542
High Similarity 0.8506 NPC473193
High Similarity 0.8506 NPC198490
High Similarity 0.8503 NPC28337
High Similarity 0.85 NPC50583
Intermediate Similarity 0.8497 NPC5871
Intermediate Similarity 0.8491 NPC323137
Intermediate Similarity 0.8487 NPC230713
Intermediate Similarity 0.8487 NPC78335
Intermediate Similarity 0.8483 NPC254741
Intermediate Similarity 0.8481 NPC65846
Intermediate Similarity 0.8481 NPC155640
Intermediate Similarity 0.8477 NPC272194
Intermediate Similarity 0.8477 NPC168085
Intermediate Similarity 0.8477 NPC135325
Intermediate Similarity 0.8471 NPC304387
Intermediate Similarity 0.8467 NPC210826
Intermediate Similarity 0.8466 NPC325176
Intermediate Similarity 0.8466 NPC107244
Intermediate Similarity 0.8462 NPC55147
Intermediate Similarity 0.8456 NPC302181
Intermediate Similarity 0.8456 NPC184702
Intermediate Similarity 0.8452 NPC19860
Intermediate Similarity 0.8452 NPC13879
Intermediate Similarity 0.8447 NPC51404
Intermediate Similarity 0.8446 NPC297985
Intermediate Similarity 0.8442 NPC473194
Intermediate Similarity 0.8442 NPC472462
Intermediate Similarity 0.8442 NPC183874
Intermediate Similarity 0.8438 NPC320789
Intermediate Similarity 0.8438 NPC167479
Intermediate Similarity 0.8428 NPC329215
Intermediate Similarity 0.8428 NPC38914
Intermediate Similarity 0.8428 NPC259007
Intermediate Similarity 0.8428 NPC204088
Intermediate Similarity 0.8425 NPC38153
Intermediate Similarity 0.8425 NPC332594
Intermediate Similarity 0.8421 NPC164299
Intermediate Similarity 0.8421 NPC178202
Intermediate Similarity 0.8421 NPC221868
Intermediate Similarity 0.8421 NPC37208
Intermediate Similarity 0.8411 NPC17816
Intermediate Similarity 0.8405 NPC224165
Intermediate Similarity 0.8405 NPC53917
Intermediate Similarity 0.84 NPC179970
Intermediate Similarity 0.84 NPC294365
Intermediate Similarity 0.84 NPC98926
Intermediate Similarity 0.84 NPC230943
Intermediate Similarity 0.8392 NPC284424
Intermediate Similarity 0.8387 NPC148938
Intermediate Similarity 0.8387 NPC108937
Intermediate Similarity 0.8387 NPC279218
Intermediate Similarity 0.8385 NPC41853
Intermediate Similarity 0.8378 NPC472409
Intermediate Similarity 0.8377 NPC271681
Intermediate Similarity 0.8377 NPC24232
Intermediate Similarity 0.8366 NPC474735
Intermediate Similarity 0.8356 NPC161196
Intermediate Similarity 0.8345 NPC66705
Intermediate Similarity 0.8345 NPC229128
Intermediate Similarity 0.8344 NPC472877
Intermediate Similarity 0.8344 NPC473927
Intermediate Similarity 0.8344 NPC470322
Intermediate Similarity 0.8344 NPC40583
Intermediate Similarity 0.8344 NPC154217
Intermediate Similarity 0.8333 NPC469936
Intermediate Similarity 0.8333 NPC120220
Intermediate Similarity 0.8333 NPC474609
Intermediate Similarity 0.8333 NPC54503
Intermediate Similarity 0.8333 NPC109967
Intermediate Similarity 0.8333 NPC129053
Intermediate Similarity 0.8333 NPC76657
Intermediate Similarity 0.8333 NPC470932
Intermediate Similarity 0.8333 NPC475797
Intermediate Similarity 0.8333 NPC474738
Intermediate Similarity 0.8333 NPC78554
Intermediate Similarity 0.8333 NPC182428
Intermediate Similarity 0.8333 NPC321372
Intermediate Similarity 0.8323 NPC235333
Intermediate Similarity 0.8323 NPC186507
Intermediate Similarity 0.8323 NPC241820
Intermediate Similarity 0.8322 NPC22467
Intermediate Similarity 0.8313 NPC136641
Intermediate Similarity 0.8312 NPC115324
Intermediate Similarity 0.8312 NPC318424
Intermediate Similarity 0.8311 NPC37206
Intermediate Similarity 0.8311 NPC11566
Intermediate Similarity 0.8302 NPC219861
Intermediate Similarity 0.8299 NPC259685
Intermediate Similarity 0.8299 NPC157855
Intermediate Similarity 0.8298 NPC49852
Intermediate Similarity 0.8298 NPC475496

Drug Structure

External Identifiers

TTD   DNC000256
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10658
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  186.03
ALogP  0.1159
MLogP  2.34
XLogP  2.134
HDA  1
HBD  0
Rotatable Bonds  0
TPSA  39.44
RO5 Violation  0