Drug Information

Drug ID:  NPD688
Drug Name:  
Molecular Formula:  C12H10O2
Canonical SMILES:  OC(=O)Cc1cccc2c1cccc2
Standard InCHI:  InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)
Standard InCHIKey:  PRPINYUDVPFIRX-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD688

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 NPC172925
High Similarity 0.9101 NPC329064
High Similarity 0.88 NPC318327
High Similarity 0.8778 NPC322387
High Similarity 0.875 NPC285773
High Similarity 0.8673 NPC255676
High Similarity 0.8673 NPC329556
High Similarity 0.8544 NPC66208
High Similarity 0.85 NPC134120
Intermediate Similarity 0.8495 NPC70940
Intermediate Similarity 0.8495 NPC86670
Intermediate Similarity 0.8495 NPC274455
Intermediate Similarity 0.8469 NPC225079
Intermediate Similarity 0.8469 NPC133809
Intermediate Similarity 0.8469 NPC136810
Intermediate Similarity 0.8469 NPC128248
Intermediate Similarity 0.8416 NPC142326
Intermediate Similarity 0.8416 NPC94751
Intermediate Similarity 0.8409 NPC127343
Intermediate Similarity 0.8333 NPC44830
Intermediate Similarity 0.8317 NPC105899
Intermediate Similarity 0.8247 NPC261947
Intermediate Similarity 0.8191 NPC9822
Intermediate Similarity 0.8163 NPC226041
Intermediate Similarity 0.8152 NPC95965
Intermediate Similarity 0.8132 NPC288903
Intermediate Similarity 0.8095 NPC475002
Intermediate Similarity 0.8095 NPC95126
Intermediate Similarity 0.8081 NPC229242
Intermediate Similarity 0.8058 NPC37914
Intermediate Similarity 0.8021 NPC86987
Intermediate Similarity 0.8019 NPC186128
Intermediate Similarity 0.8 NPC328694
Intermediate Similarity 0.8 NPC221825
Intermediate Similarity 0.7982 NPC158157
Intermediate Similarity 0.7963 NPC186933
Intermediate Similarity 0.7961 NPC471186
Intermediate Similarity 0.7957 NPC294134
Intermediate Similarity 0.7921 NPC264728
Intermediate Similarity 0.787 NPC471721
Intermediate Similarity 0.7864 NPC329282
Intermediate Similarity 0.785 NPC79496
Intermediate Similarity 0.7849 NPC267704
Intermediate Similarity 0.7843 NPC304873
Intermediate Similarity 0.7843 NPC284477
Intermediate Similarity 0.7835 NPC317645
Intermediate Similarity 0.7835 NPC110704
Intermediate Similarity 0.7822 NPC217621
Intermediate Similarity 0.7812 NPC199567
Intermediate Similarity 0.781 NPC203732
Intermediate Similarity 0.7798 NPC221275
Intermediate Similarity 0.7788 NPC172483
Intermediate Similarity 0.7778 NPC93287
Intermediate Similarity 0.7767 NPC274443
Intermediate Similarity 0.7767 NPC247976
Intermediate Similarity 0.7755 NPC128645
Intermediate Similarity 0.7745 NPC282895
Intermediate Similarity 0.7723 NPC120393
Intermediate Similarity 0.7706 NPC196673
Intermediate Similarity 0.77 NPC469893
Intermediate Similarity 0.7692 NPC472221
Intermediate Similarity 0.7692 NPC472222
Intermediate Similarity 0.7677 NPC261181
Intermediate Similarity 0.7677 NPC34243
Intermediate Similarity 0.767 NPC244427
Intermediate Similarity 0.767 NPC25458
Intermediate Similarity 0.767 NPC222390
Intermediate Similarity 0.7658 NPC212891
Intermediate Similarity 0.7653 NPC141607
Intermediate Similarity 0.7653 NPC187725
Intermediate Similarity 0.7647 NPC228435
Intermediate Similarity 0.7636 NPC306740
Intermediate Similarity 0.7629 NPC418308
Intermediate Similarity 0.7629 NPC325709
Intermediate Similarity 0.7624 NPC270654
Intermediate Similarity 0.7624 NPC469892
Intermediate Similarity 0.7624 NPC469890
Intermediate Similarity 0.7624 NPC156021
Intermediate Similarity 0.7624 NPC469891
Intermediate Similarity 0.7624 NPC253423
Intermediate Similarity 0.7593 NPC474057
Intermediate Similarity 0.7589 NPC228318
Intermediate Similarity 0.7589 NPC45794
Intermediate Similarity 0.7586 NPC318067
Intermediate Similarity 0.7573 NPC469481
Intermediate Similarity 0.7551 NPC62765
Intermediate Similarity 0.7551 NPC277277
Intermediate Similarity 0.7549 NPC271475
Intermediate Similarity 0.7549 NPC160548
Intermediate Similarity 0.7549 NPC210529
Intermediate Similarity 0.7549 NPC175852
Intermediate Similarity 0.7547 NPC185763
Intermediate Similarity 0.7547 NPC244933
Intermediate Similarity 0.7547 NPC85560
Intermediate Similarity 0.7547 NPC83409
Intermediate Similarity 0.7547 NPC100767
Intermediate Similarity 0.7525 NPC61944
Intermediate Similarity 0.7523 NPC471189
Intermediate Similarity 0.7523 NPC292834
Intermediate Similarity 0.7523 NPC471188
Intermediate Similarity 0.7522 NPC318173
Intermediate Similarity 0.7521 NPC236189
Intermediate Similarity 0.7521 NPC111088
Intermediate Similarity 0.75 NPC155429
Intermediate Similarity 0.7477 NPC112903
Intermediate Similarity 0.7477 NPC476357
Intermediate Similarity 0.7477 NPC156648
Intermediate Similarity 0.7477 NPC211439
Intermediate Similarity 0.7477 NPC21929
Intermediate Similarity 0.7477 NPC249811
Intermediate Similarity 0.7476 NPC476042
Intermediate Similarity 0.7475 NPC103346
Intermediate Similarity 0.7455 NPC286222
Intermediate Similarity 0.7455 NPC143768
Intermediate Similarity 0.7451 NPC289201
Intermediate Similarity 0.7451 NPC477767
Intermediate Similarity 0.7447 NPC323103
Intermediate Similarity 0.7431 NPC167504
Intermediate Similarity 0.7431 NPC265513
Intermediate Similarity 0.7431 NPC210089
Intermediate Similarity 0.7426 NPC206764
Intermediate Similarity 0.7419 NPC121800
Intermediate Similarity 0.7414 NPC167323
Intermediate Similarity 0.7414 NPC269923
Intermediate Similarity 0.7411 NPC9274
Intermediate Similarity 0.7407 NPC85493
Intermediate Similarity 0.7404 NPC42211
Intermediate Similarity 0.7404 NPC52472
Intermediate Similarity 0.74 NPC323164
Intermediate Similarity 0.7391 NPC133389
Intermediate Similarity 0.7391 NPC183339
Intermediate Similarity 0.7391 NPC234337
Intermediate Similarity 0.7387 NPC67377
Intermediate Similarity 0.7374 NPC19256
Intermediate Similarity 0.7368 NPC270507
Intermediate Similarity 0.7364 NPC280789
Intermediate Similarity 0.7358 NPC249067
Intermediate Similarity 0.7358 NPC114594
Intermediate Similarity 0.7347 NPC477704
Intermediate Similarity 0.7347 NPC267262
Intermediate Similarity 0.7347 NPC477693
Intermediate Similarity 0.7333 NPC320891
Intermediate Similarity 0.7328 NPC241001
Intermediate Similarity 0.7327 NPC289883
Intermediate Similarity 0.732 NPC318107
Intermediate Similarity 0.7312 NPC170484
Intermediate Similarity 0.7312 NPC272260
Intermediate Similarity 0.7308 NPC118343
Intermediate Similarity 0.7308 NPC7435
Intermediate Similarity 0.7308 NPC245561
Intermediate Similarity 0.7304 NPC202015
Intermediate Similarity 0.7304 NPC42657
Intermediate Similarity 0.7297 NPC470253
Intermediate Similarity 0.729 NPC209632
Intermediate Similarity 0.7288 NPC85511
Intermediate Similarity 0.7288 NPC328107
Intermediate Similarity 0.7283 NPC9796
Intermediate Similarity 0.7282 NPC324569
Intermediate Similarity 0.7273 NPC260818
Intermediate Similarity 0.7273 NPC113307
Intermediate Similarity 0.7273 NPC231591
Intermediate Similarity 0.7273 NPC133308
Intermediate Similarity 0.7265 NPC369
Intermediate Similarity 0.7265 NPC293831
Intermediate Similarity 0.7264 NPC160382
Intermediate Similarity 0.7264 NPC60679
Intermediate Similarity 0.7264 NPC13426
Intermediate Similarity 0.7263 NPC103387
Intermediate Similarity 0.7255 NPC472880
Intermediate Similarity 0.7253 NPC189371
Intermediate Similarity 0.7248 NPC281604
Intermediate Similarity 0.7248 NPC475006
Intermediate Similarity 0.7241 NPC478121
Intermediate Similarity 0.7238 NPC473325
Intermediate Similarity 0.7238 NPC94487
Intermediate Similarity 0.7234 NPC95868
Intermediate Similarity 0.7232 NPC294458
Intermediate Similarity 0.7222 NPC317592
Intermediate Similarity 0.7216 NPC475710
Intermediate Similarity 0.7212 NPC329387
Intermediate Similarity 0.7212 NPC49994
Intermediate Similarity 0.7212 NPC317280
Intermediate Similarity 0.7207 NPC158282
Intermediate Similarity 0.7207 NPC321852
Intermediate Similarity 0.7204 NPC224544
Intermediate Similarity 0.7203 NPC121168
Intermediate Similarity 0.7203 NPC176208
Intermediate Similarity 0.7203 NPC244351
Intermediate Similarity 0.7203 NPC283514
Intermediate Similarity 0.72 NPC84288
Intermediate Similarity 0.72 NPC26224
Intermediate Similarity 0.72 NPC173413
Intermediate Similarity 0.7196 NPC120693
Intermediate Similarity 0.7196 NPC261573
Intermediate Similarity 0.7196 NPC31786
Intermediate Similarity 0.7196 NPC269644
Intermediate Similarity 0.7196 NPC8931
Intermediate Similarity 0.7193 NPC242764
Intermediate Similarity 0.7193 NPC105141
Intermediate Similarity 0.7193 NPC469843

Drug Structure

External Identifiers

TTD   DIB002094
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6862
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  186.07
ALogP  -0.205
MLogP  2.56
XLogP  4.956
HDA  2
HBD  1
Rotatable Bonds  3
TPSA  37.3
RO5 Violation  0