Drug Information

Drug ID:  NPD422
Drug Name:  Hymecromone
Molecular Formula:  C10H8O3
Canonical SMILES:  Oc1ccc2c(c1)oc(=O)cc2C
Standard InCHI:  InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
Standard InCHIKey:  HSHNITRMYYLLCV-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD422

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 NPC52247
High Similarity 0.9826 NPC187868
High Similarity 0.9661 NPC244495
High Similarity 0.9661 NPC93219
High Similarity 0.9652 NPC247553
High Similarity 0.9569 NPC302107
High Similarity 0.95 NPC243688
High Similarity 0.9496 NPC168259
High Similarity 0.9478 NPC96705
High Similarity 0.931 NPC265547
High Similarity 0.931 NPC152306
High Similarity 0.9268 NPC32463
High Similarity 0.9231 NPC298796
High Similarity 0.9231 NPC281356
High Similarity 0.9187 NPC474289
High Similarity 0.918 NPC224774
High Similarity 0.918 NPC121740
High Similarity 0.918 NPC258567
High Similarity 0.9138 NPC128633
High Similarity 0.912 NPC194277
High Similarity 0.9106 NPC469453
High Similarity 0.9106 NPC185066
High Similarity 0.9083 NPC248429
High Similarity 0.9083 NPC96286
High Similarity 0.9076 NPC235190
High Similarity 0.9076 NPC163200
High Similarity 0.9076 NPC180006
High Similarity 0.9048 NPC163557
High Similarity 0.9008 NPC315807
High Similarity 0.9008 NPC472518
High Similarity 0.8976 NPC131950
High Similarity 0.8968 NPC307289
High Similarity 0.8947 NPC141068
High Similarity 0.8934 NPC73413
High Similarity 0.8934 NPC201667
High Similarity 0.8934 NPC111347
High Similarity 0.8926 NPC13007
High Similarity 0.8926 NPC257188
High Similarity 0.8917 NPC319378
High Similarity 0.8898 NPC277021
High Similarity 0.8898 NPC31849
High Similarity 0.8889 NPC250727
High Similarity 0.8852 NPC273772
High Similarity 0.8852 NPC109675
High Similarity 0.8843 NPC144418
High Similarity 0.8828 NPC204353
High Similarity 0.8828 NPC326600
High Similarity 0.8828 NPC92830
High Similarity 0.8828 NPC50896
High Similarity 0.8824 NPC74821
High Similarity 0.8819 NPC281558
High Similarity 0.8814 NPC33717
High Similarity 0.881 NPC113098
High Similarity 0.879 NPC188327
High Similarity 0.879 NPC234109
High Similarity 0.878 NPC27671
High Similarity 0.878 NPC291899
High Similarity 0.8769 NPC474886
High Similarity 0.875 NPC295259
High Similarity 0.874 NPC73738
High Similarity 0.874 NPC272650
High Similarity 0.874 NPC267336
High Similarity 0.874 NPC29734
High Similarity 0.873 NPC168710
High Similarity 0.871 NPC471828
High Similarity 0.871 NPC471827
High Similarity 0.8702 NPC148738
High Similarity 0.8702 NPC319870
High Similarity 0.8702 NPC221046
High Similarity 0.8702 NPC327612
High Similarity 0.8702 NPC332594
High Similarity 0.8702 NPC73078
High Similarity 0.8699 NPC173350
High Similarity 0.8699 NPC290605
High Similarity 0.8699 NPC154176
High Similarity 0.8692 NPC223616
High Similarity 0.8692 NPC38099
High Similarity 0.8692 NPC26954
High Similarity 0.8692 NPC317045
High Similarity 0.8692 NPC246177
High Similarity 0.8682 NPC62366
High Similarity 0.8682 NPC98179
High Similarity 0.8682 NPC253574
High Similarity 0.8678 NPC474874
High Similarity 0.8672 NPC137949
High Similarity 0.8651 NPC219923
High Similarity 0.8651 NPC199204
High Similarity 0.8651 NPC472519
High Similarity 0.8644 NPC235250
High Similarity 0.864 NPC101894
High Similarity 0.864 NPC471826
High Similarity 0.8629 NPC140521
High Similarity 0.8626 NPC38874
High Similarity 0.8626 NPC184861
High Similarity 0.8626 NPC294456
High Similarity 0.8626 NPC212124
High Similarity 0.8626 NPC225106
High Similarity 0.8626 NPC52086
High Similarity 0.8626 NPC281014
High Similarity 0.8626 NPC95162
High Similarity 0.8626 NPC148835
High Similarity 0.8626 NPC20511
High Similarity 0.8626 NPC139548
High Similarity 0.8626 NPC76336
High Similarity 0.8621 NPC106141
High Similarity 0.8618 NPC74137
High Similarity 0.8615 NPC33986
High Similarity 0.8605 NPC469449
High Similarity 0.8605 NPC2363
High Similarity 0.8594 NPC66430
High Similarity 0.8594 NPC37009
High Similarity 0.8571 NPC185541
High Similarity 0.8571 NPC170812
High Similarity 0.8571 NPC464
High Similarity 0.8571 NPC310370
High Similarity 0.8571 NPC183642
High Similarity 0.8561 NPC13067
High Similarity 0.8561 NPC279573
High Similarity 0.8561 NPC151946
High Similarity 0.856 NPC232692
High Similarity 0.856 NPC249836
High Similarity 0.856 NPC202594
High Similarity 0.855 NPC188380
High Similarity 0.855 NPC126682
High Similarity 0.855 NPC224543
High Similarity 0.855 NPC82271
High Similarity 0.855 NPC78746
High Similarity 0.8538 NPC224475
High Similarity 0.8538 NPC213173
High Similarity 0.8538 NPC180716
High Similarity 0.8534 NPC149545
High Similarity 0.8525 NPC8283
High Similarity 0.8525 NPC193193
High Similarity 0.8525 NPC31314
High Similarity 0.8525 NPC93398
High Similarity 0.8525 NPC258979
High Similarity 0.8516 NPC80170
High Similarity 0.8504 NPC157212
High Similarity 0.85 NPC229147
High Similarity 0.85 NPC85292
High Similarity 0.85 NPC54507
Intermediate Similarity 0.8496 NPC71903
Intermediate Similarity 0.8485 NPC155963
Intermediate Similarity 0.8485 NPC131198
Intermediate Similarity 0.8485 NPC471068
Intermediate Similarity 0.8485 NPC471069
Intermediate Similarity 0.8485 NPC153818
Intermediate Similarity 0.8485 NPC232246
Intermediate Similarity 0.848 NPC78446
Intermediate Similarity 0.848 NPC98509
Intermediate Similarity 0.8473 NPC472525
Intermediate Similarity 0.8473 NPC61499
Intermediate Similarity 0.8468 NPC36016
Intermediate Similarity 0.8468 NPC100099
Intermediate Similarity 0.8462 NPC83535
Intermediate Similarity 0.8462 NPC241165
Intermediate Similarity 0.8462 NPC1220
Intermediate Similarity 0.8462 NPC142563
Intermediate Similarity 0.8462 NPC141822
Intermediate Similarity 0.8462 NPC291551
Intermediate Similarity 0.8462 NPC205797
Intermediate Similarity 0.8455 NPC218753
Intermediate Similarity 0.845 NPC270369
Intermediate Similarity 0.845 NPC5515
Intermediate Similarity 0.8444 NPC34245
Intermediate Similarity 0.8444 NPC7439
Intermediate Similarity 0.8444 NPC110067
Intermediate Similarity 0.8444 NPC256555
Intermediate Similarity 0.8444 NPC91492
Intermediate Similarity 0.8443 NPC85895
Intermediate Similarity 0.8443 NPC137294
Intermediate Similarity 0.8438 NPC187907
Intermediate Similarity 0.8433 NPC195357
Intermediate Similarity 0.8433 NPC152771
Intermediate Similarity 0.843 NPC183154
Intermediate Similarity 0.843 NPC263754
Intermediate Similarity 0.8421 NPC211110
Intermediate Similarity 0.8421 NPC144512
Intermediate Similarity 0.8421 NPC137262
Intermediate Similarity 0.8421 NPC47040
Intermediate Similarity 0.8421 NPC43500
Intermediate Similarity 0.8421 NPC164148
Intermediate Similarity 0.8421 NPC471072
Intermediate Similarity 0.8421 NPC471070
Intermediate Similarity 0.8421 NPC37428
Intermediate Similarity 0.8421 NPC35501
Intermediate Similarity 0.8421 NPC278600
Intermediate Similarity 0.8421 NPC471071
Intermediate Similarity 0.84 NPC248786
Intermediate Similarity 0.84 NPC38761
Intermediate Similarity 0.84 NPC50720
Intermediate Similarity 0.84 NPC76465
Intermediate Similarity 0.8387 NPC190454
Intermediate Similarity 0.8387 NPC97432
Intermediate Similarity 0.8387 NPC54972
Intermediate Similarity 0.8387 NPC193364
Intermediate Similarity 0.8385 NPC31872
Intermediate Similarity 0.8385 NPC473584
Intermediate Similarity 0.8385 NPC475589
Intermediate Similarity 0.8385 NPC113006

Drug Structure

External Identifiers

TTD  
DrugBank   DB07118
ChEMBL   CHEMBL12208
IUPHAR/BPS  
PharmaGKB   PA154081778
KEGG Drug  
PubChem CID  
ChEBI   17224
CAS Number  90-33-5

Drug Properties

Molecular Weight  176.05
ALogP  0.2561
MLogP  2.23
XLogP  1.594
HDA  1
HBD  1
Rotatable Bonds  2
TPSA  46.53
RO5 Violation  0