Drug Information

Drug ID:  NPD38
Drug Name:  Rosuvastatin Calcium
Molecular Formula:  2C22H28FN3O6S.Ca
Canonical SMILES:  O[C@@H](C[C@H](CC(=O)[O-])O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C.O[C@@H](C[C@H](CC(=O)[O-])O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C.[Ca+2]
Standard InCHI:  InChI=1S/2C22H28FN3O6S.Ca/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;/t2*16-,17-;/m11./s1
Standard InCHIKey:  LALFOYNTGMUKGG-BGRFNVSISA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD38

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 0.7214 NPC102008
Remote Similarity 0.6927 NPC476688
Remote Similarity 0.6927 NPC105758
Remote Similarity 0.6927 NPC476686
Remote Similarity 0.6878 NPC224632
Remote Similarity 0.6823 NPC278874
Remote Similarity 0.6788 NPC164664
Remote Similarity 0.6784 NPC285923
Remote Similarity 0.6718 NPC208060
Remote Similarity 0.67 NPC470003
Remote Similarity 0.6683 NPC144114
Remote Similarity 0.6683 NPC477891
Remote Similarity 0.6601 NPC472323
Remote Similarity 0.6569 NPC175474
Remote Similarity 0.654 NPC54537
Remote Similarity 0.652 NPC254762
Remote Similarity 0.6488 NPC230805
Remote Similarity 0.6468 NPC15840
Remote Similarity 0.6425 NPC129909
Remote Similarity 0.6415 NPC49196
Remote Similarity 0.6415 NPC79129
Remote Similarity 0.6415 NPC249150
Remote Similarity 0.6415 NPC313985
Remote Similarity 0.6415 NPC81654
Remote Similarity 0.6415 NPC195461
Remote Similarity 0.6408 NPC472289
Remote Similarity 0.6402 NPC476115
Remote Similarity 0.6398 NPC50503
Remote Similarity 0.6372 NPC314648
Remote Similarity 0.6368 NPC14325
Remote Similarity 0.6368 NPC326575
Remote Similarity 0.6368 NPC28848
Remote Similarity 0.6368 NPC241024
Remote Similarity 0.6368 NPC192674
Remote Similarity 0.6355 NPC113626
Remote Similarity 0.6332 NPC116622
Remote Similarity 0.6329 NPC61435
Remote Similarity 0.6321 NPC52557
Remote Similarity 0.6316 NPC55493
Remote Similarity 0.6313 NPC474905
Remote Similarity 0.6301 NPC314834
Remote Similarity 0.6279 NPC328596
Remote Similarity 0.6279 NPC328318
Remote Similarity 0.6267 NPC314855
Remote Similarity 0.6267 NPC315638
Remote Similarity 0.6267 NPC313345
Remote Similarity 0.6267 NPC18661
Remote Similarity 0.6267 NPC313796
Remote Similarity 0.6262 NPC312870
Remote Similarity 0.6262 NPC199851
Remote Similarity 0.6262 NPC294909
Remote Similarity 0.6262 NPC476341
Remote Similarity 0.6262 NPC254240
Remote Similarity 0.6262 NPC128265
Remote Similarity 0.6262 NPC79062
Remote Similarity 0.6262 NPC472107
Remote Similarity 0.6239 NPC315545
Remote Similarity 0.6239 NPC314297
Remote Similarity 0.6239 NPC243850
Remote Similarity 0.6238 NPC472122
Remote Similarity 0.6238 NPC24594
Remote Similarity 0.6233 NPC62995
Remote Similarity 0.6233 NPC476114
Remote Similarity 0.6232 NPC90415
Remote Similarity 0.6232 NPC311858
Remote Similarity 0.6224 NPC322644
Remote Similarity 0.6222 NPC48317
Remote Similarity 0.6219 NPC191310
Remote Similarity 0.6216 NPC317752
Remote Similarity 0.6214 NPC320394
Remote Similarity 0.6214 NPC207851
Remote Similarity 0.619 NPC472097
Remote Similarity 0.6188 NPC469938
Remote Similarity 0.6184 NPC64216
Remote Similarity 0.6182 NPC477548
Remote Similarity 0.6179 NPC85066
Remote Similarity 0.6179 NPC181502
Remote Similarity 0.6178 NPC82070
Remote Similarity 0.6171 NPC318299
Remote Similarity 0.6167 NPC473317
Remote Similarity 0.6165 NPC472104
Remote Similarity 0.6158 NPC203754
Remote Similarity 0.6158 NPC84347
Remote Similarity 0.6158 NPC150048
Remote Similarity 0.6154 NPC478077
Remote Similarity 0.6154 NPC234999
Remote Similarity 0.615 NPC52254
Remote Similarity 0.6146 NPC187827
Remote Similarity 0.6146 NPC472105
Remote Similarity 0.6143 NPC54744
Remote Similarity 0.614 NPC280714
Remote Similarity 0.6138 NPC314186
Remote Similarity 0.6135 NPC472119
Remote Similarity 0.6129 NPC476874
Remote Similarity 0.6127 NPC234987
Remote Similarity 0.612 NPC256893
Remote Similarity 0.6119 NPC317373
Remote Similarity 0.6119 NPC238457
Remote Similarity 0.6111 NPC214428
Remote Similarity 0.6108 NPC189812
Remote Similarity 0.6108 NPC329688
Remote Similarity 0.6103 NPC470507
Remote Similarity 0.6101 NPC98715
Remote Similarity 0.6099 NPC471603
Remote Similarity 0.6098 NPC219336
Remote Similarity 0.6098 NPC213468
Remote Similarity 0.6095 NPC102338
Remote Similarity 0.6095 NPC183805
Remote Similarity 0.6095 NPC196251
Remote Similarity 0.6095 NPC111602
Remote Similarity 0.6095 NPC63199
Remote Similarity 0.6093 NPC149708
Remote Similarity 0.6091 NPC46225
Remote Similarity 0.6091 NPC225821
Remote Similarity 0.6089 NPC6982
Remote Similarity 0.6089 NPC158129
Remote Similarity 0.6087 NPC139291
Remote Similarity 0.6087 NPC472108
Remote Similarity 0.6087 NPC125597
Remote Similarity 0.6087 NPC472109
Remote Similarity 0.6087 NPC472110
Remote Similarity 0.6087 NPC243058
Remote Similarity 0.6087 NPC143533
Remote Similarity 0.6079 NPC250178
Remote Similarity 0.6078 NPC33949
Remote Similarity 0.6077 NPC194040
Remote Similarity 0.6075 NPC245916
Remote Similarity 0.6073 NPC327592
Remote Similarity 0.6067 NPC295452
Remote Similarity 0.6067 NPC171393
Remote Similarity 0.6066 NPC206967
Remote Similarity 0.6065 NPC160127
Remote Similarity 0.6065 NPC50997
Remote Similarity 0.6063 NPC258062
Remote Similarity 0.6063 NPC127677
Remote Similarity 0.6059 NPC34508
Remote Similarity 0.6058 NPC203635
Remote Similarity 0.6058 NPC258480
Remote Similarity 0.6054 NPC320968
Remote Similarity 0.6049 NPC217372
Remote Similarity 0.6049 NPC15573
Remote Similarity 0.6049 NPC183662
Remote Similarity 0.6045 NPC277350
Remote Similarity 0.6044 NPC313640
Remote Similarity 0.6043 NPC475271
Remote Similarity 0.6042 NPC161292
Remote Similarity 0.6039 NPC71037
Remote Similarity 0.6038 NPC117244
Remote Similarity 0.6038 NPC473763
Remote Similarity 0.6035 NPC281049
Remote Similarity 0.6034 NPC244536
Remote Similarity 0.6029 NPC303225
Remote Similarity 0.6028 NPC474121
Remote Similarity 0.6028 NPC19692
Remote Similarity 0.6028 NPC57994
Remote Similarity 0.6028 NPC220151
Remote Similarity 0.6028 NPC289299
Remote Similarity 0.6027 NPC475778
Remote Similarity 0.6027 NPC317572
Remote Similarity 0.6019 NPC270009
Remote Similarity 0.6019 NPC255909
Remote Similarity 0.6019 NPC472443
Remote Similarity 0.6018 NPC177996
Remote Similarity 0.6018 NPC193238
Remote Similarity 0.6018 NPC147983
Remote Similarity 0.601 NPC159125
Remote Similarity 0.6009 NPC300183
Remote Similarity 0.6009 NPC469308
Remote Similarity 0.6 NPC474192
Remote Similarity 0.6 NPC316181
Remote Similarity 0.6 NPC151781
Remote Similarity 0.6 NPC229348
Remote Similarity 0.6 NPC74562
Remote Similarity 0.6 NPC89987
Remote Similarity 0.6 NPC473376
Remote Similarity 0.6 NPC475720
Remote Similarity 0.6 NPC235684
Remote Similarity 0.6 NPC66210
Remote Similarity 0.5991 NPC329858
Remote Similarity 0.5991 NPC314333
Remote Similarity 0.599 NPC469896
Remote Similarity 0.5989 NPC278451
Remote Similarity 0.5982 NPC162730
Remote Similarity 0.5982 NPC474116
Remote Similarity 0.5981 NPC472295
Remote Similarity 0.5981 NPC472210
Remote Similarity 0.5981 NPC269886
Remote Similarity 0.5981 NPC45850
Remote Similarity 0.5981 NPC247735
Remote Similarity 0.5981 NPC81802
Remote Similarity 0.598 NPC477976
Remote Similarity 0.5979 NPC314440
Remote Similarity 0.5979 NPC118135
Remote Similarity 0.5975 NPC473105
Remote Similarity 0.5971 NPC293472
Remote Similarity 0.5971 NPC157583
Remote Similarity 0.5965 NPC314270
Remote Similarity 0.5964 NPC469743
Remote Similarity 0.5964 NPC271862
Remote Similarity 0.5957 NPC2395

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  480.16
ALogP  -1.4037
MLogP  2.67
XLogP  2.211
HDA  9
HBD  2
Rotatable Bonds  18
TPSA  152.13
RO5 Violation  0