Drug Information

Drug ID:  NPD643
Drug Name:  
Molecular Formula:  C11H6O3
Canonical SMILES:  O=c1ccc2c(o1)cc1c(c2)cco1
Standard InCHI:  InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
Standard InCHIKey:  ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD643

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 NPC51146
High Similarity 1.0 NPC166858
High Similarity 0.9855 NPC246903
High Similarity 0.9645 NPC266743
High Similarity 0.9577 NPC88445
High Similarity 0.9574 NPC304443
High Similarity 0.9574 NPC74539
High Similarity 0.951 NPC191104
High Similarity 0.9496 NPC254010
High Similarity 0.9493 NPC262635
High Similarity 0.9429 NPC313036
High Similarity 0.9375 NPC155882
High Similarity 0.9315 NPC131725
High Similarity 0.9296 NPC208584
High Similarity 0.9231 NPC190572
High Similarity 0.9128 NPC269495
High Similarity 0.9122 NPC295608
High Similarity 0.9122 NPC278010
High Similarity 0.9122 NPC250769
High Similarity 0.9103 NPC306788
High Similarity 0.9067 NPC33320
High Similarity 0.9048 NPC98028
High Similarity 0.9034 NPC198427
High Similarity 0.9014 NPC470856
High Similarity 0.9007 NPC243509
High Similarity 0.9007 NPC49009
High Similarity 0.9007 NPC169
High Similarity 0.9007 NPC36414
High Similarity 0.9 NPC29638
High Similarity 0.9 NPC270044
High Similarity 0.898 NPC135303
High Similarity 0.898 NPC148423
High Similarity 0.8958 NPC17262
High Similarity 0.8947 NPC216092
High Similarity 0.8947 NPC14822
High Similarity 0.8944 NPC136095
High Similarity 0.8936 NPC253616
High Similarity 0.8919 NPC472407
High Similarity 0.8882 NPC303210
High Similarity 0.8882 NPC95472
High Similarity 0.8882 NPC239270
High Similarity 0.8865 NPC268081
High Similarity 0.8865 NPC472516
High Similarity 0.8859 NPC130015
High Similarity 0.8859 NPC38361
High Similarity 0.8851 NPC472406
High Similarity 0.8831 NPC179464
High Similarity 0.8831 NPC15819
High Similarity 0.8811 NPC472515
High Similarity 0.8803 NPC103001
High Similarity 0.88 NPC41719
High Similarity 0.8792 NPC116604
High Similarity 0.8786 NPC247743
High Similarity 0.8774 NPC173149
High Similarity 0.8774 NPC179015
High Similarity 0.8766 NPC234536
High Similarity 0.8766 NPC78612
High Similarity 0.8742 NPC233776
High Similarity 0.8733 NPC263676
High Similarity 0.8718 NPC210460
High Similarity 0.8718 NPC155264
High Similarity 0.8718 NPC193881
High Similarity 0.8718 NPC67450
High Similarity 0.8714 NPC229646
High Similarity 0.8707 NPC300267
High Similarity 0.8707 NPC51641
High Similarity 0.8699 NPC225884
High Similarity 0.8681 NPC473209
High Similarity 0.8675 NPC122365
High Similarity 0.8658 NPC296030
High Similarity 0.8658 NPC39929
High Similarity 0.8652 NPC292998
High Similarity 0.8649 NPC130581
High Similarity 0.8649 NPC12148
High Similarity 0.8643 NPC175159
High Similarity 0.863 NPC53192
High Similarity 0.8623 NPC50583
High Similarity 0.8621 NPC28337
High Similarity 0.8609 NPC253872
High Similarity 0.8601 NPC254741
High Similarity 0.8591 NPC272194
High Similarity 0.8591 NPC135325
High Similarity 0.8581 NPC210826
High Similarity 0.8571 NPC472517
High Similarity 0.8571 NPC302181
High Similarity 0.8562 NPC160015
High Similarity 0.8562 NPC247677
High Similarity 0.8562 NPC19860
High Similarity 0.8553 NPC473194
High Similarity 0.8553 NPC51404
High Similarity 0.8552 NPC137009
High Similarity 0.8543 NPC290671
High Similarity 0.8543 NPC156244
High Similarity 0.8542 NPC332594
High Similarity 0.8542 NPC38153
High Similarity 0.8533 NPC37226
High Similarity 0.8533 NPC226644
High Similarity 0.8533 NPC221868
High Similarity 0.8533 NPC37208
High Similarity 0.8516 NPC115432
High Similarity 0.8516 NPC260296
High Similarity 0.8514 NPC171656
High Similarity 0.8514 NPC230943
High Similarity 0.8511 NPC284424
High Similarity 0.8506 NPC296957
High Similarity 0.8506 NPC260902
Intermediate Similarity 0.8497 NPC474542
Intermediate Similarity 0.8493 NPC472409
Intermediate Similarity 0.8487 NPC67654
Intermediate Similarity 0.8487 NPC41326
Intermediate Similarity 0.8472 NPC161196
Intermediate Similarity 0.8467 NPC168085
Intermediate Similarity 0.8462 NPC264293
Intermediate Similarity 0.8462 NPC229128
Intermediate Similarity 0.8462 NPC66705
Intermediate Similarity 0.8456 NPC470322
Intermediate Similarity 0.8456 NPC154217
Intermediate Similarity 0.8456 NPC473927
Intermediate Similarity 0.8452 NPC244750
Intermediate Similarity 0.8452 NPC476350
Intermediate Similarity 0.8452 NPC476349
Intermediate Similarity 0.8451 NPC55147
Intermediate Similarity 0.8451 NPC182428
Intermediate Similarity 0.8447 NPC72455
Intermediate Similarity 0.8447 NPC233956
Intermediate Similarity 0.8442 NPC470625
Intermediate Similarity 0.8438 NPC281835
Intermediate Similarity 0.8438 NPC144288
Intermediate Similarity 0.8435 NPC22467
Intermediate Similarity 0.8431 NPC213608
Intermediate Similarity 0.8431 NPC1477
Intermediate Similarity 0.8425 NPC37206
Intermediate Similarity 0.8425 NPC11566
Intermediate Similarity 0.8421 NPC170169
Intermediate Similarity 0.8417 NPC475496
Intermediate Similarity 0.8417 NPC49852
Intermediate Similarity 0.8414 NPC157855
Intermediate Similarity 0.8414 NPC259685
Intermediate Similarity 0.8411 NPC317492
Intermediate Similarity 0.8411 NPC164299
Intermediate Similarity 0.8408 NPC193998
Intermediate Similarity 0.8403 NPC60667
Intermediate Similarity 0.8403 NPC46869
Intermediate Similarity 0.8403 NPC151113
Intermediate Similarity 0.84 NPC282335
Intermediate Similarity 0.84 NPC218300
Intermediate Similarity 0.8392 NPC223354
Intermediate Similarity 0.8389 NPC155144
Intermediate Similarity 0.8389 NPC179970
Intermediate Similarity 0.8389 NPC196137
Intermediate Similarity 0.8389 NPC469953
Intermediate Similarity 0.8389 NPC1886
Intermediate Similarity 0.8389 NPC294365
Intermediate Similarity 0.8387 NPC65504
Intermediate Similarity 0.838 NPC278556
Intermediate Similarity 0.8378 NPC36181
Intermediate Similarity 0.8377 NPC198490
Intermediate Similarity 0.8377 NPC473193
Intermediate Similarity 0.8377 NPC108937
Intermediate Similarity 0.8377 NPC279218
Intermediate Similarity 0.8366 NPC5871
Intermediate Similarity 0.8365 NPC323137
Intermediate Similarity 0.8357 NPC473907
Intermediate Similarity 0.8356 NPC17848
Intermediate Similarity 0.8355 NPC474735
Intermediate Similarity 0.8355 NPC230713
Intermediate Similarity 0.8355 NPC78335
Intermediate Similarity 0.8354 NPC155640
Intermediate Similarity 0.8354 NPC65846
Intermediate Similarity 0.8345 NPC234109
Intermediate Similarity 0.8345 NPC188327
Intermediate Similarity 0.8344 NPC304387
Intermediate Similarity 0.8344 NPC107244
Intermediate Similarity 0.8344 NPC325176
Intermediate Similarity 0.8333 NPC125920
Intermediate Similarity 0.8333 NPC181388
Intermediate Similarity 0.8333 NPC125269
Intermediate Similarity 0.8333 NPC255073
Intermediate Similarity 0.8323 NPC475797
Intermediate Similarity 0.8323 NPC474738
Intermediate Similarity 0.8323 NPC78554
Intermediate Similarity 0.8323 NPC321372
Intermediate Similarity 0.8323 NPC474609
Intermediate Similarity 0.8323 NPC469936
Intermediate Similarity 0.8323 NPC13879
Intermediate Similarity 0.8323 NPC109967
Intermediate Similarity 0.8323 NPC129053
Intermediate Similarity 0.8322 NPC112791
Intermediate Similarity 0.8322 NPC87609
Intermediate Similarity 0.8322 NPC59522
Intermediate Similarity 0.8322 NPC196459
Intermediate Similarity 0.8322 NPC184702
Intermediate Similarity 0.8322 NPC188632
Intermediate Similarity 0.8322 NPC94794
Intermediate Similarity 0.8322 NPC473655
Intermediate Similarity 0.8322 NPC54503
Intermediate Similarity 0.8322 NPC101294
Intermediate Similarity 0.8322 NPC470296
Intermediate Similarity 0.8313 NPC167479
Intermediate Similarity 0.8313 NPC320789

Drug Structure

External Identifiers

TTD   DNC001160
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6199
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