Drug Information

Drug ID:  NPD1243
Drug Name:  Trioxsalen
Molecular Formula:  C14H12O3
Canonical SMILES:  Cc1cc2c(o1)c(C)c1c(c2)c(C)cc(=O)o1
Standard InCHI:  InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3
Standard InCHIKey:  FMHHVULEAZTJMA-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1243

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 NPC262635
High Similarity 0.9852 NPC254010
High Similarity 0.9779 NPC313036
High Similarity 0.9493 NPC166858
High Similarity 0.9493 NPC51146
High Similarity 0.9433 NPC266743
High Similarity 0.9366 NPC88445
High Similarity 0.9362 NPC74539
High Similarity 0.9362 NPC304443
High Similarity 0.9357 NPC246903
High Similarity 0.9338 NPC29638
High Similarity 0.9301 NPC191104
High Similarity 0.9236 NPC98028
High Similarity 0.9203 NPC36414
High Similarity 0.9197 NPC268081
High Similarity 0.9149 NPC17262
High Similarity 0.913 NPC253616
High Similarity 0.913 NPC103001
High Similarity 0.911 NPC131725
High Similarity 0.9085 NPC208584
High Similarity 0.9071 NPC28337
High Similarity 0.9071 NPC470856
High Similarity 0.9058 NPC472516
High Similarity 0.9021 NPC190572
High Similarity 0.9014 NPC225884
High Similarity 0.9 NPC136095
High Similarity 0.9 NPC472515
High Similarity 0.9 NPC473209
High Similarity 0.8978 NPC247743
High Similarity 0.8926 NPC269495
High Similarity 0.8919 NPC250769
High Similarity 0.8919 NPC278010
High Similarity 0.8919 NPC295608
High Similarity 0.8905 NPC229646
High Similarity 0.8904 NPC155882
High Similarity 0.8897 NPC272194
High Similarity 0.8889 NPC210826
High Similarity 0.8889 NPC300267
High Similarity 0.8889 NPC51641
High Similarity 0.8867 NPC33320
High Similarity 0.8859 NPC19860
High Similarity 0.8857 NPC332594
High Similarity 0.8841 NPC292998
High Similarity 0.8836 NPC37208
High Similarity 0.8836 NPC221868
High Similarity 0.8828 NPC12148
High Similarity 0.8828 NPC198427
High Similarity 0.8828 NPC130581
High Similarity 0.8811 NPC53192
High Similarity 0.8808 NPC169
High Similarity 0.8808 NPC49009
High Similarity 0.8808 NPC243509
High Similarity 0.88 NPC270044
High Similarity 0.8776 NPC135303
High Similarity 0.8776 NPC148423
High Similarity 0.8767 NPC135325
High Similarity 0.8767 NPC306788
High Similarity 0.8759 NPC473927
High Similarity 0.8759 NPC154217
High Similarity 0.875 NPC14822
High Similarity 0.875 NPC216092
High Similarity 0.875 NPC302181
High Similarity 0.8742 NPC244750
High Similarity 0.8741 NPC475496
High Similarity 0.8741 NPC49852
High Similarity 0.8723 NPC157855
High Similarity 0.8723 NPC38153
High Similarity 0.8714 NPC151113
High Similarity 0.8707 NPC226644
High Similarity 0.8707 NPC37226
High Similarity 0.8707 NPC178202
High Similarity 0.8707 NPC39929
High Similarity 0.8707 NPC296030
High Similarity 0.8705 NPC93756
High Similarity 0.8705 NPC108113
High Similarity 0.8696 NPC284424
High Similarity 0.869 NPC171656
High Similarity 0.869 NPC230943
High Similarity 0.869 NPC1886
High Similarity 0.869 NPC196137
High Similarity 0.8684 NPC303210
High Similarity 0.8684 NPC260296
High Similarity 0.8684 NPC95472
High Similarity 0.8684 NPC239270
High Similarity 0.8684 NPC115432
High Similarity 0.8681 NPC36181
High Similarity 0.8676 NPC473907
High Similarity 0.8662 NPC183639
High Similarity 0.8662 NPC199458
High Similarity 0.8658 NPC130015
High Similarity 0.8658 NPC41326
High Similarity 0.8658 NPC38361
High Similarity 0.8652 NPC254741
High Similarity 0.8652 NPC161196
High Similarity 0.8649 NPC230713
High Similarity 0.8649 NPC472406
High Similarity 0.8649 NPC78335
High Similarity 0.8643 NPC125920
High Similarity 0.8643 NPC66705
High Similarity 0.8636 NPC179464
High Similarity 0.8633 NPC55147
High Similarity 0.863 NPC181388
High Similarity 0.863 NPC470322
High Similarity 0.8621 NPC470296
High Similarity 0.8621 NPC87609
High Similarity 0.8621 NPC188632
High Similarity 0.8621 NPC94794
High Similarity 0.8621 NPC112791
High Similarity 0.8621 NPC196459
High Similarity 0.8613 NPC473894
High Similarity 0.8611 NPC24075
High Similarity 0.8601 NPC241975
High Similarity 0.8601 NPC37206
High Similarity 0.8601 NPC137009
High Similarity 0.8601 NPC19476
High Similarity 0.86 NPC41719
High Similarity 0.86 NPC472462
High Similarity 0.8592 NPC131782
High Similarity 0.8592 NPC138047
High Similarity 0.8592 NPC474624
High Similarity 0.8592 NPC228661
High Similarity 0.8591 NPC170169
High Similarity 0.8591 NPC472407
High Similarity 0.8591 NPC290671
High Similarity 0.8582 NPC60667
High Similarity 0.8582 NPC46869
High Similarity 0.8581 NPC204088
High Similarity 0.8581 NPC329215
High Similarity 0.8581 NPC179015
High Similarity 0.8581 NPC259007
High Similarity 0.8581 NPC173149
High Similarity 0.8571 NPC17816
High Similarity 0.8571 NPC180477
High Similarity 0.8571 NPC234536
High Similarity 0.8571 NPC140120
High Similarity 0.8571 NPC78612
High Similarity 0.8562 NPC178627
High Similarity 0.8562 NPC469935
High Similarity 0.8562 NPC294365
High Similarity 0.8562 NPC469953
High Similarity 0.8562 NPC155144
High Similarity 0.8561 NPC278556
High Similarity 0.8543 NPC233776
High Similarity 0.8542 NPC172986
High Similarity 0.8542 NPC305355
High Similarity 0.8542 NPC472409
High Similarity 0.8542 NPC474037
High Similarity 0.8542 NPC475680
High Similarity 0.8542 NPC261227
High Similarity 0.8542 NPC270883
High Similarity 0.8533 NPC5871
High Similarity 0.8533 NPC263676
High Similarity 0.8531 NPC17848
High Similarity 0.8531 NPC219584
High Similarity 0.8531 NPC201395
High Similarity 0.8531 NPC470083
High Similarity 0.8531 NPC131130
High Similarity 0.8526 NPC210460
High Similarity 0.8526 NPC67450
High Similarity 0.8526 NPC155264
High Similarity 0.8526 NPC193881
High Similarity 0.8526 NPC323137
High Similarity 0.8523 NPC473466
High Similarity 0.8523 NPC474660
High Similarity 0.8521 NPC174999
High Similarity 0.8516 NPC155640
High Similarity 0.8514 NPC208303
High Similarity 0.8514 NPC161864
High Similarity 0.8514 NPC168085
High Similarity 0.8503 NPC57470
High Similarity 0.85 NPC54503
High Similarity 0.85 NPC473655
High Similarity 0.85 NPC101294
High Similarity 0.85 NPC182428
Intermediate Similarity 0.8493 NPC189650
Intermediate Similarity 0.8489 NPC270369
Intermediate Similarity 0.8489 NPC5515
Intermediate Similarity 0.8487 NPC13879
Intermediate Similarity 0.8487 NPC470625
Intermediate Similarity 0.8483 NPC147688
Intermediate Similarity 0.8483 NPC103362
Intermediate Similarity 0.8483 NPC205006
Intermediate Similarity 0.8483 NPC297985
Intermediate Similarity 0.8483 NPC110969
Intermediate Similarity 0.8483 NPC64908
Intermediate Similarity 0.8483 NPC171870
Intermediate Similarity 0.8483 NPC156590
Intermediate Similarity 0.8483 NPC118840
Intermediate Similarity 0.8477 NPC213608
Intermediate Similarity 0.8477 NPC183874
Intermediate Similarity 0.8477 NPC122365
Intermediate Similarity 0.8477 NPC1477
Intermediate Similarity 0.8477 NPC235333
Intermediate Similarity 0.8472 NPC55018
Intermediate Similarity 0.8472 NPC11566
Intermediate Similarity 0.8472 NPC216978
Intermediate Similarity 0.8472 NPC78913
Intermediate Similarity 0.8472 NPC96565
Intermediate Similarity 0.8472 NPC220062
Intermediate Similarity 0.8472 NPC18260

Drug Structure

External Identifiers

TTD   DIB001985
DrugBank   DB04571
ChEMBL   CHEMBL1475
IUPHAR/BPS  
PharmaGKB   PA164747186
KEGG Drug   D01034
PubChem CID  
ChEBI   28329
CAS Number  3902-71-4

Drug Properties

Molecular Weight  228.08
ALogP  1.6438
MLogP  2.67
XLogP  2.805
HDA  1
HBD  0
Rotatable Bonds  3
TPSA  39.44
RO5 Violation  0