Drug Information

Drug ID:  NPD1145
Drug Name:  XR-3054
Molecular Formula:  C13H22O2
Canonical SMILES:  CC(=C)[C@@H]1CC[C@]2(CC1)COC(O2)(C)C
Standard InCHI:  InChI=1S/C13H22O2/c1-10(2)11-5-7-13(8-6-11)9-14-12(3,4)15-13/h11H,1,5-9H2,2-4H3/t11-,13+
Standard InCHIKey:  PUEZSVQWMHEGRF-BJHJDKERSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1145

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
Intermediate Similarity 0.7705 NPC210316
Intermediate Similarity 0.746 NPC240206
Intermediate Similarity 0.7 NPC142103
Remote Similarity 0.6949 NPC100445
Remote Similarity 0.6885 NPC251335
Remote Similarity 0.6883 NPC76054
Remote Similarity 0.675 NPC319238
Remote Similarity 0.6719 NPC84824
Remote Similarity 0.6719 NPC67508
Remote Similarity 0.6716 NPC240506
Remote Similarity 0.6667 NPC36479
Remote Similarity 0.6667 NPC12696
Remote Similarity 0.6627 NPC319030
Remote Similarity 0.6625 NPC127917
Remote Similarity 0.6623 NPC264610
Remote Similarity 0.6622 NPC12680
Remote Similarity 0.662 NPC469868
Remote Similarity 0.6579 NPC293223
Remote Similarity 0.6579 NPC470766
Remote Similarity 0.6579 NPC329626
Remote Similarity 0.6579 NPC92489
Remote Similarity 0.6571 NPC474768
Remote Similarity 0.6543 NPC471367
Remote Similarity 0.6533 NPC71152
Remote Similarity 0.6528 NPC470040
Remote Similarity 0.6528 NPC244790
Remote Similarity 0.6515 NPC101285
Remote Similarity 0.6515 NPC13789
Remote Similarity 0.6515 NPC65786
Remote Similarity 0.6515 NPC27853
Remote Similarity 0.6515 NPC7491
Remote Similarity 0.6463 NPC476725
Remote Similarity 0.6462 NPC223604
Remote Similarity 0.6456 NPC473685
Remote Similarity 0.6438 NPC329656
Remote Similarity 0.6438 NPC16964
Remote Similarity 0.6429 NPC219940
Remote Similarity 0.6429 NPC101128
Remote Similarity 0.642 NPC5958
Remote Similarity 0.6418 NPC132998
Remote Similarity 0.641 NPC470944
Remote Similarity 0.641 NPC52755
Remote Similarity 0.64 NPC476709
Remote Similarity 0.6395 NPC8729
Remote Similarity 0.6389 NPC253303
Remote Similarity 0.6389 NPC269077
Remote Similarity 0.6389 NPC33583
Remote Similarity 0.6389 NPC161612
Remote Similarity 0.6389 NPC185874
Remote Similarity 0.6389 NPC139207
Remote Similarity 0.6386 NPC471368
Remote Similarity 0.6386 NPC475684
Remote Similarity 0.6386 NPC214315
Remote Similarity 0.6386 NPC471369
Remote Similarity 0.6375 NPC70927
Remote Similarity 0.6375 NPC118116
Remote Similarity 0.6375 NPC77003
Remote Similarity 0.6364 NPC141699
Remote Similarity 0.6364 NPC39068
Remote Similarity 0.6364 NPC264779
Remote Similarity 0.6353 NPC477917
Remote Similarity 0.6353 NPC473058
Remote Similarity 0.6338 NPC250836
Remote Similarity 0.6338 NPC471200
Remote Similarity 0.6338 NPC258595
Remote Similarity 0.6333 NPC87439
Remote Similarity 0.6329 NPC17550
Remote Similarity 0.6329 NPC476367
Remote Similarity 0.6329 NPC72755
Remote Similarity 0.6316 NPC475517
Remote Similarity 0.6316 NPC474524
Remote Similarity 0.631 NPC44538
Remote Similarity 0.6301 NPC245795
Remote Similarity 0.6301 NPC276616
Remote Similarity 0.6296 NPC103171
Remote Similarity 0.6296 NPC109938
Remote Similarity 0.6296 NPC122945
Remote Similarity 0.6286 NPC50435
Remote Similarity 0.6282 NPC477427
Remote Similarity 0.6282 NPC477425
Remote Similarity 0.6282 NPC474826
Remote Similarity 0.6282 NPC477426
Remote Similarity 0.6282 NPC40049
Remote Similarity 0.6279 NPC159876
Remote Similarity 0.6269 NPC165808
Remote Similarity 0.6267 NPC306085
Remote Similarity 0.6267 NPC242992
Remote Similarity 0.6265 NPC472442
Remote Similarity 0.6265 NPC471379
Remote Similarity 0.6265 NPC196911
Remote Similarity 0.625 NPC100697
Remote Similarity 0.625 NPC206062
Remote Similarity 0.625 NPC469328
Remote Similarity 0.625 NPC327815
Remote Similarity 0.625 NPC170038
Remote Similarity 0.625 NPC206735
Remote Similarity 0.625 NPC233332
Remote Similarity 0.6235 NPC92370
Remote Similarity 0.6235 NPC476723
Remote Similarity 0.6235 NPC263079
Remote Similarity 0.6235 NPC470260
Remote Similarity 0.6235 NPC476724
Remote Similarity 0.6235 NPC75443
Remote Similarity 0.6234 NPC215215
Remote Similarity 0.6234 NPC265921
Remote Similarity 0.6234 NPC85831
Remote Similarity 0.6232 NPC66020
Remote Similarity 0.622 NPC239308
Remote Similarity 0.6216 NPC5714
Remote Similarity 0.6203 NPC35574
Remote Similarity 0.6197 NPC68656
Remote Similarity 0.6197 NPC144650
Remote Similarity 0.6197 NPC140233
Remote Similarity 0.6197 NPC287744
Remote Similarity 0.619 NPC323209
Remote Similarity 0.6184 NPC95165
Remote Similarity 0.6176 NPC41180
Remote Similarity 0.6176 NPC474769
Remote Similarity 0.6176 NPC152438
Remote Similarity 0.6176 NPC189290
Remote Similarity 0.6164 NPC474477
Remote Similarity 0.6164 NPC82337
Remote Similarity 0.6163 NPC161560
Remote Similarity 0.6163 NPC291875
Remote Similarity 0.6154 NPC216260
Remote Similarity 0.6154 NPC91573
Remote Similarity 0.6154 NPC309493
Remote Similarity 0.6154 NPC152017
Remote Similarity 0.6154 NPC5358
Remote Similarity 0.6145 NPC469569
Remote Similarity 0.6145 NPC239362
Remote Similarity 0.6145 NPC46320
Remote Similarity 0.6145 NPC166279
Remote Similarity 0.6143 NPC194208
Remote Similarity 0.6143 NPC147524
Remote Similarity 0.6143 NPC79576
Remote Similarity 0.6143 NPC282694
Remote Similarity 0.6133 NPC129630
Remote Similarity 0.6125 NPC153987
Remote Similarity 0.6125 NPC305835
Remote Similarity 0.6125 NPC47808
Remote Similarity 0.6125 NPC233295
Remote Similarity 0.6125 NPC44083
Remote Similarity 0.6125 NPC170561
Remote Similarity 0.6125 NPC118987
Remote Similarity 0.6119 NPC24443
Remote Similarity 0.6118 NPC476948
Remote Similarity 0.6111 NPC2728
Remote Similarity 0.6111 NPC60837
Remote Similarity 0.6111 NPC172613
Remote Similarity 0.6111 NPC300442
Remote Similarity 0.6111 NPC11555
Remote Similarity 0.6111 NPC472989
Remote Similarity 0.6111 NPC208198
Remote Similarity 0.6111 NPC282619
Remote Similarity 0.6104 NPC476736
Remote Similarity 0.6102 NPC82843
Remote Similarity 0.6098 NPC226988
Remote Similarity 0.6098 NPC155521
Remote Similarity 0.6094 NPC274261
Remote Similarity 0.6094 NPC291724
Remote Similarity 0.6092 NPC471371
Remote Similarity 0.6092 NPC471370
Remote Similarity 0.6087 NPC143810
Remote Similarity 0.6087 NPC185116
Remote Similarity 0.6087 NPC324598
Remote Similarity 0.6087 NPC83838
Remote Similarity 0.6081 NPC476945
Remote Similarity 0.6081 NPC139785
Remote Similarity 0.6081 NPC266578
Remote Similarity 0.6076 NPC283619
Remote Similarity 0.6076 NPC476703
Remote Similarity 0.6076 NPC219809
Remote Similarity 0.6076 NPC189206
Remote Similarity 0.6076 NPC84868
Remote Similarity 0.6071 NPC119001
Remote Similarity 0.6071 NPC300985
Remote Similarity 0.6067 NPC96736
Remote Similarity 0.6067 NPC178949
Remote Similarity 0.6053 NPC164022
Remote Similarity 0.6053 NPC167706
Remote Similarity 0.6053 NPC23954
Remote Similarity 0.6049 NPC474981
Remote Similarity 0.6049 NPC474592
Remote Similarity 0.6049 NPC475946
Remote Similarity 0.6049 NPC186072
Remote Similarity 0.6049 NPC304194
Remote Similarity 0.6047 NPC144069
Remote Similarity 0.6047 NPC250687
Remote Similarity 0.6047 NPC229407
Remote Similarity 0.6047 NPC254572
Remote Similarity 0.6047 NPC48824
Remote Similarity 0.6047 NPC473436
Remote Similarity 0.6044 NPC198549
Remote Similarity 0.6044 NPC113976
Remote Similarity 0.6027 NPC475897
Remote Similarity 0.6027 NPC267027
Remote Similarity 0.6027 NPC476406
Remote Similarity 0.6027 NPC473929
Remote Similarity 0.6026 NPC93213

Drug Structure

External Identifiers

TTD   DIB011094
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  210.16
ALogP  1.4113
MLogP  2.67
XLogP  3.225
HDA  2
HBD  0
Rotatable Bonds  4
TPSA  18.46
RO5 Violation  0