Drug Information

Drug ID:  NPD6923
Drug Name:  Cholecalciferol
Molecular Formula:  C27H44O
Canonical SMILES:  CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)CCC1=C)C)C
Standard InCHI:  InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
Standard InCHIKey:  QYSXJUFSXHHAJI-YRZJJWOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6923

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 NPC167272
High Similarity 1.0 NPC269877
High Similarity 0.9846 NPC49422
High Similarity 0.9846 NPC9161
High Similarity 0.9412 NPC27395
High Similarity 0.9412 NPC329090
High Similarity 0.9275 NPC319090
High Similarity 0.9275 NPC328104
High Similarity 0.9143 NPC315261
High Similarity 0.8889 NPC307965
High Similarity 0.8889 NPC18603
High Similarity 0.8889 NPC76931
High Similarity 0.8732 NPC304309
High Similarity 0.8732 NPC162742
High Similarity 0.8732 NPC230301
High Similarity 0.8732 NPC134847
High Similarity 0.8732 NPC285893
High Similarity 0.8732 NPC28657
High Similarity 0.8732 NPC22105
High Similarity 0.8732 NPC288035
High Similarity 0.8732 NPC136188
High Similarity 0.8676 NPC160209
High Similarity 0.8649 NPC324772
High Similarity 0.8611 NPC321016
High Similarity 0.8611 NPC321381
High Similarity 0.8611 NPC300324
High Similarity 0.8611 NPC107059
High Similarity 0.8611 NPC113733
High Similarity 0.8611 NPC240604
High Similarity 0.8533 NPC320525
Intermediate Similarity 0.8493 NPC34019
Intermediate Similarity 0.8493 NPC155986
Intermediate Similarity 0.8493 NPC198968
Intermediate Similarity 0.8493 NPC318495
Intermediate Similarity 0.8472 NPC471468
Intermediate Similarity 0.8472 NPC471723
Intermediate Similarity 0.8472 NPC257347
Intermediate Similarity 0.8472 NPC141071
Intermediate Similarity 0.8451 NPC474140
Intermediate Similarity 0.8382 NPC149680
Intermediate Similarity 0.8378 NPC477522
Intermediate Similarity 0.8378 NPC87604
Intermediate Similarity 0.8378 NPC205455
Intermediate Similarity 0.8378 NPC473943
Intermediate Similarity 0.8378 NPC186191
Intermediate Similarity 0.8378 NPC474216
Intermediate Similarity 0.8356 NPC129165
Intermediate Similarity 0.8356 NPC244488
Intermediate Similarity 0.8356 NPC237460
Intermediate Similarity 0.8356 NPC189883
Intermediate Similarity 0.8356 NPC134330
Intermediate Similarity 0.8356 NPC247325
Intermediate Similarity 0.8312 NPC320548
Intermediate Similarity 0.8267 NPC28862
Intermediate Similarity 0.8267 NPC109546
Intermediate Similarity 0.8267 NPC143182
Intermediate Similarity 0.8267 NPC81306
Intermediate Similarity 0.8267 NPC84694
Intermediate Similarity 0.8267 NPC47982
Intermediate Similarity 0.8267 NPC328714
Intermediate Similarity 0.8235 NPC477009
Intermediate Similarity 0.8235 NPC238352
Intermediate Similarity 0.8194 NPC68443
Intermediate Similarity 0.8182 NPC201852
Intermediate Similarity 0.8169 NPC145498
Intermediate Similarity 0.8158 NPC234193
Intermediate Similarity 0.8158 NPC26117
Intermediate Similarity 0.8158 NPC164840
Intermediate Similarity 0.8158 NPC209944
Intermediate Similarity 0.8158 NPC241290
Intermediate Similarity 0.8143 NPC208999
Intermediate Similarity 0.8133 NPC138621
Intermediate Similarity 0.8133 NPC302041
Intermediate Similarity 0.8133 NPC285761
Intermediate Similarity 0.8133 NPC318136
Intermediate Similarity 0.8133 NPC275910
Intermediate Similarity 0.8133 NPC477514
Intermediate Similarity 0.8133 NPC167037
Intermediate Similarity 0.8133 NPC85346
Intermediate Similarity 0.8133 NPC6978
Intermediate Similarity 0.8133 NPC244385
Intermediate Similarity 0.8133 NPC65897
Intermediate Similarity 0.8108 NPC202642
Intermediate Similarity 0.8108 NPC46160
Intermediate Similarity 0.8108 NPC470362
Intermediate Similarity 0.8108 NPC96319
Intermediate Similarity 0.8088 NPC290367
Intermediate Similarity 0.8088 NPC309300
Intermediate Similarity 0.8088 NPC225415
Intermediate Similarity 0.8082 NPC469534
Intermediate Similarity 0.8082 NPC469533
Intermediate Similarity 0.8082 NPC469593
Intermediate Similarity 0.8077 NPC470384
Intermediate Similarity 0.806 NPC274704
Intermediate Similarity 0.8056 NPC242001
Intermediate Similarity 0.8052 NPC47761
Intermediate Similarity 0.8052 NPC474731
Intermediate Similarity 0.8052 NPC264245
Intermediate Similarity 0.8052 NPC474752
Intermediate Similarity 0.8052 NPC474531
Intermediate Similarity 0.8052 NPC23852
Intermediate Similarity 0.8052 NPC7505
Intermediate Similarity 0.8052 NPC209620
Intermediate Similarity 0.8052 NPC474683
Intermediate Similarity 0.8052 NPC470383
Intermediate Similarity 0.8052 NPC474759
Intermediate Similarity 0.8052 NPC82986
Intermediate Similarity 0.8026 NPC1319
Intermediate Similarity 0.8026 NPC30986
Intermediate Similarity 0.8026 NPC80530
Intermediate Similarity 0.8026 NPC209430
Intermediate Similarity 0.8026 NPC273410
Intermediate Similarity 0.8 NPC214570
Intermediate Similarity 0.7975 NPC238485
Intermediate Similarity 0.7975 NPC474493
Intermediate Similarity 0.7973 NPC118508
Intermediate Similarity 0.7973 NPC322353
Intermediate Similarity 0.7973 NPC121744
Intermediate Similarity 0.7971 NPC19569
Intermediate Similarity 0.7949 NPC49964
Intermediate Similarity 0.7949 NPC5985
Intermediate Similarity 0.7949 NPC202389
Intermediate Similarity 0.7949 NPC189972
Intermediate Similarity 0.7949 NPC470614
Intermediate Similarity 0.7949 NPC20853
Intermediate Similarity 0.7949 NPC101462
Intermediate Similarity 0.7949 NPC50964
Intermediate Similarity 0.7949 NPC1272
Intermediate Similarity 0.7945 NPC471799
Intermediate Similarity 0.7941 NPC279200
Intermediate Similarity 0.7922 NPC102253
Intermediate Similarity 0.7922 NPC236112
Intermediate Similarity 0.7922 NPC13554
Intermediate Similarity 0.7922 NPC322313
Intermediate Similarity 0.7922 NPC236237
Intermediate Similarity 0.7917 NPC475728
Intermediate Similarity 0.7895 NPC312328
Intermediate Similarity 0.7887 NPC216460
Intermediate Similarity 0.7887 NPC32055
Intermediate Similarity 0.7867 NPC73875
Intermediate Similarity 0.7857 NPC476039
Intermediate Similarity 0.7857 NPC222366
Intermediate Similarity 0.7857 NPC286669
Intermediate Similarity 0.7848 NPC317458
Intermediate Similarity 0.7848 NPC475789
Intermediate Similarity 0.7848 NPC474634
Intermediate Similarity 0.7838 NPC243342
Intermediate Similarity 0.7838 NPC477138
Intermediate Similarity 0.7838 NPC471797
Intermediate Similarity 0.7821 NPC6707
Intermediate Similarity 0.7808 NPC111234
Intermediate Similarity 0.7808 NPC167706
Intermediate Similarity 0.7805 NPC470542
Intermediate Similarity 0.7792 NPC472463
Intermediate Similarity 0.7761 NPC5698
Intermediate Similarity 0.775 NPC472265
Intermediate Similarity 0.775 NPC33913
Intermediate Similarity 0.775 NPC205845
Intermediate Similarity 0.775 NPC59453
Intermediate Similarity 0.775 NPC231310
Intermediate Similarity 0.775 NPC221758
Intermediate Similarity 0.775 NPC185568
Intermediate Similarity 0.775 NPC124172
Intermediate Similarity 0.775 NPC209802
Intermediate Similarity 0.7746 NPC114651
Intermediate Similarity 0.7746 NPC45782
Intermediate Similarity 0.7746 NPC197805
Intermediate Similarity 0.7746 NPC69649
Intermediate Similarity 0.7746 NPC68703
Intermediate Similarity 0.7733 NPC66566
Intermediate Similarity 0.7733 NPC171148
Intermediate Similarity 0.7733 NPC69383
Intermediate Similarity 0.7733 NPC313179
Intermediate Similarity 0.7733 NPC291503
Intermediate Similarity 0.7733 NPC477923
Intermediate Similarity 0.7722 NPC30166
Intermediate Similarity 0.7722 NPC218616
Intermediate Similarity 0.7722 NPC296701
Intermediate Similarity 0.7722 NPC470049
Intermediate Similarity 0.7722 NPC248886
Intermediate Similarity 0.7714 NPC27243
Intermediate Similarity 0.7714 NPC476737
Intermediate Similarity 0.7703 NPC201373
Intermediate Similarity 0.7703 NPC474743
Intermediate Similarity 0.7703 NPC195489
Intermediate Similarity 0.7703 NPC182717
Intermediate Similarity 0.7683 NPC271967
Intermediate Similarity 0.7671 NPC34834
Intermediate Similarity 0.7671 NPC189745
Intermediate Similarity 0.7671 NPC45296
Intermediate Similarity 0.7654 NPC474189
Intermediate Similarity 0.7654 NPC157257
Intermediate Similarity 0.7654 NPC266511
Intermediate Similarity 0.7654 NPC474349
Intermediate Similarity 0.7654 NPC274448
Intermediate Similarity 0.7647 NPC323153
Intermediate Similarity 0.7647 NPC471081
Intermediate Similarity 0.7647 NPC252809
Intermediate Similarity 0.7639 NPC224532
Intermediate Similarity 0.7632 NPC274079

Drug Structure

External Identifiers

TTD   DAP001273
DrugBank   DB00169
ChEMBL   CHEMBL1042
IUPHAR/BPS  
PharmaGKB   PA164748138
KEGG Drug   D00188
PubChem CID  
ChEBI   28940
CAS Number  67-97-0

Drug Properties

Molecular Weight  384.34
ALogP  1.7669
MLogP  4.32
XLogP  9.896
HDA  1
HBD  1
Rotatable Bonds  11
TPSA  20.23
RO5 Violation  1