Drug Information

Drug ID:  NPD6924
Drug Name:  Calcifediol
Molecular Formula:  C27H44O2.H2O
Canonical SMILES:  O[C@H]1CCC(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1.O
Standard InCHI:  InChI=1S/C27H44O2.H2O/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29;/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3;1H2/b21-11+,22-12-;/t20-,23+,24-,25+,27-;/m1./s1
Standard InCHIKey:  WRLFSJXJGJBFJQ-WPUCQFJDSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6924

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 NPC27395
High Similarity 1.0 NPC329090
High Similarity 0.9855 NPC319090
High Similarity 0.9855 NPC328104
High Similarity 0.9714 NPC315261
High Similarity 0.9412 NPC167272
High Similarity 0.9412 NPC269877
High Similarity 0.9275 NPC9161
High Similarity 0.9275 NPC49422
High Similarity 0.9189 NPC324772
High Similarity 0.9067 NPC320525
High Similarity 0.9041 NPC318495
High Similarity 0.9041 NPC155986
High Similarity 0.9041 NPC198968
High Similarity 0.8919 NPC76931
High Similarity 0.8919 NPC18603
High Similarity 0.8919 NPC307965
High Similarity 0.8904 NPC321016
High Similarity 0.8904 NPC321381
High Similarity 0.8904 NPC107059
High Similarity 0.8831 NPC320548
High Similarity 0.88 NPC328714
High Similarity 0.8767 NPC288035
High Similarity 0.8767 NPC285893
High Similarity 0.8767 NPC230301
High Similarity 0.8767 NPC28657
High Similarity 0.8767 NPC22105
High Similarity 0.8767 NPC162742
High Similarity 0.8767 NPC304309
High Similarity 0.8767 NPC136188
High Similarity 0.8767 NPC134847
High Similarity 0.875 NPC474140
High Similarity 0.8714 NPC160209
High Similarity 0.8684 NPC241290
High Similarity 0.8684 NPC164840
High Similarity 0.8684 NPC209944
High Similarity 0.8667 NPC87604
High Similarity 0.8667 NPC477522
High Similarity 0.8667 NPC285761
High Similarity 0.8667 NPC474216
High Similarity 0.8667 NPC473943
High Similarity 0.8649 NPC113733
High Similarity 0.8649 NPC240604
High Similarity 0.8649 NPC300324
High Similarity 0.8571 NPC47761
High Similarity 0.8571 NPC264245
High Similarity 0.8553 NPC273410
High Similarity 0.8553 NPC143182
High Similarity 0.8553 NPC28862
High Similarity 0.8553 NPC80530
High Similarity 0.8553 NPC47982
High Similarity 0.8553 NPC84694
High Similarity 0.8553 NPC81306
High Similarity 0.8553 NPC109546
High Similarity 0.8533 NPC34019
High Similarity 0.8514 NPC141071
High Similarity 0.8514 NPC471468
High Similarity 0.8514 NPC257347
High Similarity 0.8514 NPC471723
Intermediate Similarity 0.8493 NPC68443
Intermediate Similarity 0.8481 NPC474493
Intermediate Similarity 0.8481 NPC238485
Intermediate Similarity 0.8462 NPC201852
Intermediate Similarity 0.8462 NPC49964
Intermediate Similarity 0.8442 NPC26117
Intermediate Similarity 0.8442 NPC322313
Intermediate Similarity 0.8442 NPC102253
Intermediate Similarity 0.8442 NPC236237
Intermediate Similarity 0.8442 NPC234193
Intermediate Similarity 0.8442 NPC13554
Intermediate Similarity 0.8429 NPC149680
Intermediate Similarity 0.8421 NPC6978
Intermediate Similarity 0.8421 NPC275910
Intermediate Similarity 0.8421 NPC138621
Intermediate Similarity 0.8421 NPC167037
Intermediate Similarity 0.8421 NPC186191
Intermediate Similarity 0.8421 NPC477514
Intermediate Similarity 0.8421 NPC205455
Intermediate Similarity 0.8421 NPC244385
Intermediate Similarity 0.84 NPC134330
Intermediate Similarity 0.84 NPC237460
Intermediate Similarity 0.84 NPC244488
Intermediate Similarity 0.84 NPC189883
Intermediate Similarity 0.84 NPC129165
Intermediate Similarity 0.84 NPC247325
Intermediate Similarity 0.84 NPC96319
Intermediate Similarity 0.8356 NPC167706
Intermediate Similarity 0.8356 NPC242001
Intermediate Similarity 0.8354 NPC474634
Intermediate Similarity 0.8354 NPC475789
Intermediate Similarity 0.8354 NPC470384
Intermediate Similarity 0.8333 NPC82986
Intermediate Similarity 0.8333 NPC474752
Intermediate Similarity 0.8333 NPC7505
Intermediate Similarity 0.8333 NPC209620
Intermediate Similarity 0.8333 NPC470383
Intermediate Similarity 0.8333 NPC474759
Intermediate Similarity 0.8333 NPC474531
Intermediate Similarity 0.8333 NPC474731
Intermediate Similarity 0.8333 NPC23852
Intermediate Similarity 0.8333 NPC6707
Intermediate Similarity 0.8333 NPC474683
Intermediate Similarity 0.8312 NPC30986
Intermediate Similarity 0.8312 NPC209430
Intermediate Similarity 0.8312 NPC1319
Intermediate Similarity 0.8289 NPC214570
Intermediate Similarity 0.8286 NPC238352
Intermediate Similarity 0.8286 NPC477009
Intermediate Similarity 0.825 NPC205845
Intermediate Similarity 0.825 NPC231310
Intermediate Similarity 0.8243 NPC471799
Intermediate Similarity 0.8228 NPC20853
Intermediate Similarity 0.8228 NPC5985
Intermediate Similarity 0.8228 NPC218616
Intermediate Similarity 0.8228 NPC30166
Intermediate Similarity 0.8228 NPC101462
Intermediate Similarity 0.8228 NPC50964
Intermediate Similarity 0.8228 NPC202389
Intermediate Similarity 0.8228 NPC296701
Intermediate Similarity 0.8228 NPC189972
Intermediate Similarity 0.8228 NPC470614
Intermediate Similarity 0.8228 NPC1272
Intermediate Similarity 0.8219 NPC475728
Intermediate Similarity 0.8219 NPC145498
Intermediate Similarity 0.8205 NPC236112
Intermediate Similarity 0.8194 NPC208999
Intermediate Similarity 0.8182 NPC85346
Intermediate Similarity 0.8182 NPC65897
Intermediate Similarity 0.8182 NPC318136
Intermediate Similarity 0.8182 NPC302041
Intermediate Similarity 0.8158 NPC46160
Intermediate Similarity 0.8158 NPC202642
Intermediate Similarity 0.8158 NPC470362
Intermediate Similarity 0.8158 NPC73875
Intermediate Similarity 0.8148 NPC474349
Intermediate Similarity 0.8148 NPC474189
Intermediate Similarity 0.8148 NPC157257
Intermediate Similarity 0.8148 NPC274448
Intermediate Similarity 0.8143 NPC309300
Intermediate Similarity 0.8143 NPC219940
Intermediate Similarity 0.8143 NPC225415
Intermediate Similarity 0.8133 NPC469534
Intermediate Similarity 0.8133 NPC477138
Intermediate Similarity 0.8133 NPC469593
Intermediate Similarity 0.8133 NPC243342
Intermediate Similarity 0.8133 NPC471797
Intermediate Similarity 0.8133 NPC469533
Intermediate Similarity 0.8125 NPC317458
Intermediate Similarity 0.8125 NPC207013
Intermediate Similarity 0.8088 NPC5698
Intermediate Similarity 0.8077 NPC472463
Intermediate Similarity 0.8072 NPC470542
Intermediate Similarity 0.8056 NPC472253
Intermediate Similarity 0.8056 NPC472255
Intermediate Similarity 0.8056 NPC68703
Intermediate Similarity 0.8056 NPC69649
Intermediate Similarity 0.8049 NPC473168
Intermediate Similarity 0.8049 NPC293287
Intermediate Similarity 0.8049 NPC6391
Intermediate Similarity 0.8049 NPC94462
Intermediate Similarity 0.8049 NPC261266
Intermediate Similarity 0.8049 NPC152808
Intermediate Similarity 0.8026 NPC322353
Intermediate Similarity 0.8026 NPC477923
Intermediate Similarity 0.8026 NPC66566
Intermediate Similarity 0.8026 NPC3403
Intermediate Similarity 0.8026 NPC118508
Intermediate Similarity 0.8026 NPC291503
Intermediate Similarity 0.8026 NPC121744
Intermediate Similarity 0.8025 NPC470077
Intermediate Similarity 0.8025 NPC472265
Intermediate Similarity 0.8025 NPC185568
Intermediate Similarity 0.8025 NPC474047
Intermediate Similarity 0.8025 NPC33913
Intermediate Similarity 0.8025 NPC59453
Intermediate Similarity 0.8025 NPC124172
Intermediate Similarity 0.8025 NPC209802
Intermediate Similarity 0.8025 NPC221758
Intermediate Similarity 0.8 NPC470049
Intermediate Similarity 0.8 NPC87489
Intermediate Similarity 0.8 NPC248886
Intermediate Similarity 0.7973 NPC34834
Intermediate Similarity 0.7971 NPC323153
Intermediate Similarity 0.7952 NPC271967
Intermediate Similarity 0.7952 NPC149224
Intermediate Similarity 0.7949 NPC312328
Intermediate Similarity 0.7945 NPC224532
Intermediate Similarity 0.7945 NPC216460
Intermediate Similarity 0.7945 NPC32055
Intermediate Similarity 0.7927 NPC280203
Intermediate Similarity 0.7927 NPC318390
Intermediate Similarity 0.7927 NPC266511
Intermediate Similarity 0.7922 NPC265588
Intermediate Similarity 0.7922 NPC106432
Intermediate Similarity 0.7922 NPC477925
Intermediate Similarity 0.7922 NPC274079
Intermediate Similarity 0.7922 NPC91573
Intermediate Similarity 0.7917 NPC272125
Intermediate Similarity 0.7917 NPC476406
Intermediate Similarity 0.7901 NPC134481

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  400.33
ALogP  1.3278
MLogP  4.21
XLogP  7.931
HDA  2
HBD  2
Rotatable Bonds  12
TPSA  40.46
RO5 Violation  1