NPASS drugs

Drug Information

Drug ID:	NPD6926
Drug Name:	Calcifediol; 25-Hydroxycholecalciferol
Molecular Formula:	C27H44O2
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
Standard InCHI:	InChI=1S/C27H44O2/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/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
Standard InCHIKey:	JWUBBDSIWDLEOM-DTOXIADCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6926

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.

Range	Similarity Score Range
0-0.1	84
0.1-0.2	684
0.2-0.3	3323
0.3-0.4	11095
0.4-0.5	6711
0.5-0.6	5047
0.6-0.7	3025
0.7-0.8	740
0.8-0.85	122
0.85-0.9	45
0.9-0.95	9
0.95-1	5

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

NPD6926 OpenBabel08211710072D 31 33 0 0 1 0 0 0 0 0999 V2000 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3989 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6557 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 0.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 0.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 22 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 20 2 1 1 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 23 28 1 6 0 0 0 24 27 1 1 0 0 0 25 27 1 1 0 0 0 26 29 1 0 0 0 0 27 5 1 1 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000290
DrugBank	DB00146
ChEMBL	CHEMBL1040
IUPHAR/BPS	6921
PharmaGKB	PA164745614
KEGG Drug
PubChem CID	5283731
ChEBI	17933
CAS Number	19356-17-3

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