Drug Information

Drug ID:  NPD919
Drug Name:  Methoxsalen
Molecular Formula:  C12H8O4
Canonical SMILES:  COc1c2oc(=O)ccc2cc2c1occ2
Standard InCHI:  InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
Standard InCHIKey:  QXKHYNVANLEOEG-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD919

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 NPC33320
High Similarity 0.9934 NPC243509
High Similarity 0.9868 NPC216092
High Similarity 0.974 NPC179464
High Similarity 0.9677 NPC173149
High Similarity 0.9677 NPC179015
High Similarity 0.9675 NPC234536
High Similarity 0.9675 NPC78612
High Similarity 0.9615 NPC67450
High Similarity 0.9615 NPC210460
High Similarity 0.9615 NPC193881
High Similarity 0.9615 NPC155264
High Similarity 0.947 NPC98028
High Similarity 0.9434 NPC51404
High Similarity 0.9363 NPC15819
High Similarity 0.9359 NPC264293
High Similarity 0.9313 NPC144288
High Similarity 0.9202 NPC107244
High Similarity 0.9198 NPC233956
High Similarity 0.9193 NPC281835
High Similarity 0.9141 NPC224165
High Similarity 0.9141 NPC53917
High Similarity 0.9097 NPC131725
High Similarity 0.9085 NPC88445
High Similarity 0.9079 NPC74539
High Similarity 0.9079 NPC304443
High Similarity 0.9067 NPC166858
High Similarity 0.9067 NPC51146
High Similarity 0.9026 NPC191104
High Similarity 0.902 NPC266743
High Similarity 0.9 NPC27220
High Similarity 0.8963 NPC72455
High Similarity 0.8963 NPC62640
High Similarity 0.8947 NPC246903
High Similarity 0.8917 NPC250769
High Similarity 0.8917 NPC278010
High Similarity 0.8917 NPC295608
High Similarity 0.8882 NPC65846
High Similarity 0.8874 NPC254010
High Similarity 0.8868 NPC250076
High Similarity 0.8867 NPC262635
High Similarity 0.8861 NPC19860
High Similarity 0.8846 NPC474170
High Similarity 0.8846 NPC472535
High Similarity 0.8846 NPC474388
High Similarity 0.8831 NPC117463
High Similarity 0.8824 NPC208584
High Similarity 0.8816 NPC313036
High Similarity 0.8812 NPC169
High Similarity 0.8797 NPC471746
High Similarity 0.8782 NPC177839
High Similarity 0.878 NPC41853
High Similarity 0.8766 NPC190572
High Similarity 0.8758 NPC14822
High Similarity 0.8734 NPC186507
High Similarity 0.8734 NPC41719
High Similarity 0.8734 NPC279930
High Similarity 0.872 NPC167479
High Similarity 0.871 NPC299923
High Similarity 0.8704 NPC302741
High Similarity 0.8701 NPC471590
High Similarity 0.8696 NPC49009
High Similarity 0.8696 NPC239270
High Similarity 0.8696 NPC303210
High Similarity 0.8696 NPC95472
High Similarity 0.8688 NPC269495
High Similarity 0.8679 NPC284353
High Similarity 0.8679 NPC276059
High Similarity 0.8679 NPC241774
High Similarity 0.8679 NPC122623
High Similarity 0.8679 NPC34725
High Similarity 0.8675 NPC475964
High Similarity 0.8671 NPC130015
High Similarity 0.8671 NPC68882
High Similarity 0.8671 NPC38361
High Similarity 0.8662 NPC189270
High Similarity 0.8662 NPC155882
High Similarity 0.8662 NPC5840
High Similarity 0.8659 NPC472895
High Similarity 0.865 NPC132054
High Similarity 0.8645 NPC310259
High Similarity 0.8634 NPC113055
High Similarity 0.8625 NPC474983
High Similarity 0.8625 NPC257277
High Similarity 0.8616 NPC475895
High Similarity 0.8606 NPC241820
High Similarity 0.8599 NPC474648
High Similarity 0.8598 NPC187923
High Similarity 0.8589 NPC272722
High Similarity 0.8589 NPC193998
High Similarity 0.858 NPC477164
High Similarity 0.8571 NPC19097
High Similarity 0.8571 NPC270044
High Similarity 0.8571 NPC476054
High Similarity 0.8571 NPC310206
High Similarity 0.8563 NPC157522
High Similarity 0.8562 NPC470856
High Similarity 0.8562 NPC233776
High Similarity 0.8553 NPC40033
High Similarity 0.8553 NPC36414
High Similarity 0.8553 NPC304954
High Similarity 0.8545 NPC298071
High Similarity 0.8545 NPC323137
High Similarity 0.8544 NPC148423
High Similarity 0.8544 NPC135303
High Similarity 0.8537 NPC263092
High Similarity 0.8537 NPC1755
High Similarity 0.8537 NPC39305
High Similarity 0.8537 NPC59295
High Similarity 0.8537 NPC1706
High Similarity 0.8535 NPC476342
High Similarity 0.8535 NPC183236
High Similarity 0.8528 NPC34376
High Similarity 0.8519 NPC15764
High Similarity 0.8516 NPC293201
High Similarity 0.8516 NPC113089
High Similarity 0.8509 NPC472461
High Similarity 0.8509 NPC155063
High Similarity 0.8506 NPC185607
High Similarity 0.8503 NPC131866
High Similarity 0.8503 NPC190351
High Similarity 0.85 NPC189130
High Similarity 0.85 NPC473664
Intermediate Similarity 0.8497 NPC73703
Intermediate Similarity 0.8497 NPC136095
Intermediate Similarity 0.8491 NPC473732
Intermediate Similarity 0.8487 NPC253616
Intermediate Similarity 0.8485 NPC279768
Intermediate Similarity 0.8485 NPC36320
Intermediate Similarity 0.8485 NPC38914
Intermediate Similarity 0.8481 NPC69752
Intermediate Similarity 0.8476 NPC475144
Intermediate Similarity 0.8476 NPC238995
Intermediate Similarity 0.8471 NPC198427
Intermediate Similarity 0.8471 NPC470511
Intermediate Similarity 0.8466 NPC269906
Intermediate Similarity 0.8466 NPC139876
Intermediate Similarity 0.8462 NPC224687
Intermediate Similarity 0.8462 NPC136278
Intermediate Similarity 0.8462 NPC66804
Intermediate Similarity 0.8452 NPC70853
Intermediate Similarity 0.8452 NPC9966
Intermediate Similarity 0.8438 NPC60211
Intermediate Similarity 0.8438 NPC475116
Intermediate Similarity 0.8428 NPC260582
Intermediate Similarity 0.8428 NPC259058
Intermediate Similarity 0.8428 NPC201547
Intermediate Similarity 0.8424 NPC472582
Intermediate Similarity 0.8421 NPC29638
Intermediate Similarity 0.8421 NPC472516
Intermediate Similarity 0.8421 NPC104682
Intermediate Similarity 0.8421 NPC268081
Intermediate Similarity 0.8418 NPC306788
Intermediate Similarity 0.8418 NPC261548
Intermediate Similarity 0.8415 NPC109238
Intermediate Similarity 0.8415 NPC309335
Intermediate Similarity 0.8415 NPC94155
Intermediate Similarity 0.8415 NPC296540
Intermediate Similarity 0.8408 NPC231013
Intermediate Similarity 0.8405 NPC104459
Intermediate Similarity 0.8405 NPC257914
Intermediate Similarity 0.8405 NPC238405
Intermediate Similarity 0.8405 NPC16935
Intermediate Similarity 0.8402 NPC65885
Intermediate Similarity 0.8402 NPC277510
Intermediate Similarity 0.8397 NPC17262
Intermediate Similarity 0.8397 NPC76657
Intermediate Similarity 0.8395 NPC248299
Intermediate Similarity 0.8395 NPC45131
Intermediate Similarity 0.8393 NPC28042
Intermediate Similarity 0.8387 NPC29536
Intermediate Similarity 0.8387 NPC28326
Intermediate Similarity 0.8385 NPC244371
Intermediate Similarity 0.8385 NPC128961
Intermediate Similarity 0.8385 NPC472408
Intermediate Similarity 0.8383 NPC186392
Intermediate Similarity 0.8383 NPC247973
Intermediate Similarity 0.8377 NPC472515
Intermediate Similarity 0.8375 NPC198615
Intermediate Similarity 0.8375 NPC236769
Intermediate Similarity 0.8375 NPC474663
Intermediate Similarity 0.8375 NPC472407
Intermediate Similarity 0.8373 NPC280893
Intermediate Similarity 0.8373 NPC329215
Intermediate Similarity 0.8373 NPC475369
Intermediate Similarity 0.8373 NPC259007
Intermediate Similarity 0.8373 NPC45449
Intermediate Similarity 0.8373 NPC204088
Intermediate Similarity 0.8366 NPC103001
Intermediate Similarity 0.8366 NPC44573
Intermediate Similarity 0.8365 NPC181250
Intermediate Similarity 0.8365 NPC159103
Intermediate Similarity 0.8364 NPC18284
Intermediate Similarity 0.8364 NPC273021
Intermediate Similarity 0.8364 NPC471745
Intermediate Similarity 0.8364 NPC19948
Intermediate Similarity 0.8363 NPC98546
Intermediate Similarity 0.8354 NPC298093
Intermediate Similarity 0.8354 NPC129650
Intermediate Similarity 0.8354 NPC140840

Drug Structure

External Identifiers

TTD   DAP000996
DrugBank   DB00553
ChEMBL   CHEMBL416
IUPHAR/BPS  
PharmaGKB   PA450433
KEGG Drug   D00139
PubChem CID   4114
ChEBI   18358
CAS Number  298-81-7

Drug Properties

Molecular Weight  216.04
ALogP  0.0641
MLogP  2.34
XLogP  1.69
HDA  1
HBD  0
Rotatable Bonds  2
TPSA  48.67
RO5 Violation  0