NPASS drugs

Drug Information

Drug ID:	NPD6931
Drug Name:	Calcitriol; 1,25-dihydroxyvitamin D3
Molecular Formula:	C27H44O3
Canonical SMILES:	O[C@H]1C[C@H](O)C(=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/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
Standard InCHIKey:	GMRQFYUYWCNGIN-NKMMMXOESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6931

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	101
0.1-0.2	739
0.2-0.3	3039
0.3-0.4	8578
0.4-0.5	8855
0.5-0.6	5437
0.6-0.7	3352
0.7-0.8	681
0.8-0.85	86
0.85-0.9	15
0.9-0.95	4
0.95-1	3

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	NPC324772
High Similarity	0.9867	NPC320525
High Similarity	0.961	NPC320548
High Similarity	0.9189	NPC329090
High Similarity	0.9189	NPC27395
High Similarity	0.9067	NPC328104
High Similarity	0.9067	NPC319090
High Similarity	0.8947	NPC315261
High Similarity	0.8649	NPC167272
High Similarity	0.8649	NPC269877
High Similarity	0.8625	NPC470383
High Similarity	0.8625	NPC209620
High Similarity	0.8625	NPC23852
High Similarity	0.8554	NPC152808
High Similarity	0.8554	NPC6391
High Similarity	0.8554	NPC293287
High Similarity	0.8533	NPC9161
High Similarity	0.8533	NPC49422
High Similarity	0.8519	NPC50964
High Similarity	0.85	NPC164840
High Similarity	0.85	NPC209944
High Similarity	0.85	NPC241290
Intermediate Similarity	0.8481	NPC474216
Intermediate Similarity	0.8481	NPC87604
Intermediate Similarity	0.8471	NPC470361
Intermediate Similarity	0.8434	NPC470360
Intermediate Similarity	0.8415	NPC470384
Intermediate Similarity	0.8395	NPC264245
Intermediate Similarity	0.8391	NPC310013
Intermediate Similarity	0.8375	NPC28862
Intermediate Similarity	0.8375	NPC109546
Intermediate Similarity	0.8375	NPC143182
Intermediate Similarity	0.8375	NPC47982
Intermediate Similarity	0.8375	NPC81306
Intermediate Similarity	0.8375	NPC84694
Intermediate Similarity	0.8372	NPC329596
Intermediate Similarity	0.8372	NPC11216
Intermediate Similarity	0.8372	NPC3345
Intermediate Similarity	0.8372	NPC291484
Intermediate Similarity	0.8372	NPC80561
Intermediate Similarity	0.8372	NPC204188
Intermediate Similarity	0.8354	NPC318495
Intermediate Similarity	0.8354	NPC31037
Intermediate Similarity	0.8354	NPC155986
Intermediate Similarity	0.8354	NPC198968
Intermediate Similarity	0.8333	NPC261266
Intermediate Similarity	0.8333	NPC299068
Intermediate Similarity	0.8313	NPC474493
Intermediate Similarity	0.8313	NPC238485
Intermediate Similarity	0.8313	NPC205845
Intermediate Similarity	0.8293	NPC49964
Intermediate Similarity	0.8293	NPC101462
Intermediate Similarity	0.8276	NPC97404
Intermediate Similarity	0.8276	NPC41554
Intermediate Similarity	0.8272	NPC234193
Intermediate Similarity	0.8272	NPC26117
Intermediate Similarity	0.825	NPC473943
Intermediate Similarity	0.825	NPC307965
Intermediate Similarity	0.825	NPC18603
Intermediate Similarity	0.825	NPC76931
Intermediate Similarity	0.8228	NPC244488
Intermediate Similarity	0.8228	NPC107059
Intermediate Similarity	0.8228	NPC321381
Intermediate Similarity	0.8228	NPC321016
Intermediate Similarity	0.8228	NPC247325
Intermediate Similarity	0.8205	NPC306727
Intermediate Similarity	0.8193	NPC475789
Intermediate Similarity	0.8193	NPC474634
Intermediate Similarity	0.8193	NPC113978
Intermediate Similarity	0.8171	NPC47761
Intermediate Similarity	0.8171	NPC249423
Intermediate Similarity	0.8148	NPC30986
Intermediate Similarity	0.8148	NPC209430
Intermediate Similarity	0.8148	NPC328714
Intermediate Similarity	0.814	NPC474668
Intermediate Similarity	0.8118	NPC201273
Intermediate Similarity	0.8101	NPC288035
Intermediate Similarity	0.8101	NPC28657
Intermediate Similarity	0.8101	NPC136188
Intermediate Similarity	0.8101	NPC304309
Intermediate Similarity	0.8101	NPC162742
Intermediate Similarity	0.8101	NPC134847
Intermediate Similarity	0.8101	NPC22105
Intermediate Similarity	0.8101	NPC230301
Intermediate Similarity	0.8101	NPC32832
Intermediate Similarity	0.8101	NPC285893
Intermediate Similarity	0.8095	NPC231310
Intermediate Similarity	0.8095	NPC185568
Intermediate Similarity	0.8077	NPC474140
Intermediate Similarity	0.8072	NPC202389
Intermediate Similarity	0.8072	NPC1272
Intermediate Similarity	0.8072	NPC218616
Intermediate Similarity	0.8072	NPC296701
Intermediate Similarity	0.8072	NPC189972
Intermediate Similarity	0.8072	NPC470614
Intermediate Similarity	0.8046	NPC101886
Intermediate Similarity	0.8026	NPC160209
Intermediate Similarity	0.8025	NPC285761
Intermediate Similarity	0.8025	NPC477522
Intermediate Similarity	0.8025	NPC31828
Intermediate Similarity	0.8025	NPC477514
Intermediate Similarity	0.8023	NPC475313
Intermediate Similarity	0.8023	NPC149224
Intermediate Similarity	0.8	NPC274448
Intermediate Similarity	0.8	NPC240604
Intermediate Similarity	0.8	NPC300324
Intermediate Similarity	0.8	NPC113733
Intermediate Similarity	0.8	NPC266511
Intermediate Similarity	0.7976	NPC317458
Intermediate Similarity	0.7975	NPC469534
Intermediate Similarity	0.7975	NPC469533
Intermediate Similarity	0.7975	NPC469593
Intermediate Similarity	0.7973	NPC309300
Intermediate Similarity	0.7955	NPC14380
Intermediate Similarity	0.7955	NPC192437
Intermediate Similarity	0.7955	NPC470390
Intermediate Similarity	0.7955	NPC270511
Intermediate Similarity	0.7955	NPC245410
Intermediate Similarity	0.7955	NPC295668
Intermediate Similarity	0.7952	NPC474752
Intermediate Similarity	0.7952	NPC7505
Intermediate Similarity	0.7952	NPC474683
Intermediate Similarity	0.7952	NPC82986
Intermediate Similarity	0.7952	NPC474759
Intermediate Similarity	0.7952	NPC474731
Intermediate Similarity	0.7931	NPC470542
Intermediate Similarity	0.7931	NPC2158
Intermediate Similarity	0.7931	NPC212596
Intermediate Similarity	0.7931	NPC4574
Intermediate Similarity	0.7931	NPC280556
Intermediate Similarity	0.7931	NPC133588
Intermediate Similarity	0.7927	NPC80530
Intermediate Similarity	0.7927	NPC472463
Intermediate Similarity	0.7927	NPC273410
Intermediate Similarity	0.7912	NPC288970
Intermediate Similarity	0.7907	NPC269058
Intermediate Similarity	0.7907	NPC94462
Intermediate Similarity	0.7907	NPC6605
Intermediate Similarity	0.7907	NPC71520
Intermediate Similarity	0.7901	NPC34019
Intermediate Similarity	0.7895	NPC68703
Intermediate Similarity	0.7895	NPC69649
Intermediate Similarity	0.7889	NPC127718
Intermediate Similarity	0.7889	NPC65402
Intermediate Similarity	0.7889	NPC477605
Intermediate Similarity	0.7889	NPC144202
Intermediate Similarity	0.7882	NPC124172
Intermediate Similarity	0.7882	NPC474047
Intermediate Similarity	0.7882	NPC209802
Intermediate Similarity	0.7875	NPC23231
Intermediate Similarity	0.7875	NPC257347
Intermediate Similarity	0.7875	NPC471468
Intermediate Similarity	0.7875	NPC141071
Intermediate Similarity	0.7875	NPC471723
Intermediate Similarity	0.7875	NPC60818
Intermediate Similarity	0.7865	NPC275671
Intermediate Similarity	0.7857	NPC30166
Intermediate Similarity	0.7857	NPC248886
Intermediate Similarity	0.7857	NPC87489
Intermediate Similarity	0.7857	NPC201852
Intermediate Similarity	0.7848	NPC68443
Intermediate Similarity	0.7831	NPC96362
Intermediate Similarity	0.7831	NPC322313
Intermediate Similarity	0.7831	NPC13554
Intermediate Similarity	0.7831	NPC102253
Intermediate Similarity	0.7831	NPC236237
Intermediate Similarity	0.7821	NPC34834
Intermediate Similarity	0.7821	NPC283316
Intermediate Similarity	0.7821	NPC470041
Intermediate Similarity	0.7816	NPC304083
Intermediate Similarity	0.7816	NPC271967
Intermediate Similarity	0.7805	NPC138621
Intermediate Similarity	0.7805	NPC205455
Intermediate Similarity	0.7805	NPC186191
Intermediate Similarity	0.7805	NPC167037
Intermediate Similarity	0.7805	NPC275910
Intermediate Similarity	0.7805	NPC244385
Intermediate Similarity	0.7805	NPC6978
Intermediate Similarity	0.7802	NPC8774
Intermediate Similarity	0.7792	NPC167527
Intermediate Similarity	0.7792	NPC224532
Intermediate Similarity	0.7791	NPC157257
Intermediate Similarity	0.7791	NPC474189
Intermediate Similarity	0.7791	NPC474349
Intermediate Similarity	0.7778	NPC96319
Intermediate Similarity	0.7778	NPC129165
Intermediate Similarity	0.7778	NPC63958
Intermediate Similarity	0.7778	NPC134330
Intermediate Similarity	0.7778	NPC237460
Intermediate Similarity	0.7778	NPC253190
Intermediate Similarity	0.7778	NPC265588
Intermediate Similarity	0.7778	NPC27531
Intermediate Similarity	0.7778	NPC189883
Intermediate Similarity	0.7765	NPC82623
Intermediate Similarity	0.7765	NPC110778
Intermediate Similarity	0.7765	NPC232023
Intermediate Similarity	0.7765	NPC477818
Intermediate Similarity	0.7763	NPC476406
Intermediate Similarity	0.7763	NPC149680
Intermediate Similarity	0.7753	NPC475751

Drug Structure

NPD6931 OpenBabel08211710072D 33 35 0 0 1 0 0 0 0 0999 V2000 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 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 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 -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 6.0622 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 4.3301 1.5000 0.0000 C 0 0 0 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 2 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 5.1962 2.0000 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 5.1962 3.0000 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 6.0622 3.5000 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 2 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 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 20 2 0 0 0 0 11 21 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 1 1 1 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 22 28 1 6 0 0 0 23 27 1 1 0 0 0 24 27 1 1 0 0 0 25 29 1 1 0 0 0 26 30 1 0 0 0 0 27 5 1 1 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006677
DrugBank	DB05314
ChEMBL
IUPHAR/BPS	2779
PharmaGKB
KEGG Drug
PubChem CID	5280453
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.33
ALogP	0.7547
MLogP	4.1
XLogP	6.745
HDA	3
HBD	3
Rotatable Bonds	13
TPSA	60.69
RO5 Violation	1