NPASS drugs

Drug Information

Drug ID:	NPD6929
Drug Name:	Tacalcitol
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](CC[C@H](C(C)C)O)C)C)/C1
Standard InCHI:	InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1
Standard InCHIKey:	BJYLYJCXYAMOFT-RSFVBTMBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6929

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	92
0.1-0.2	729
0.2-0.3	3013
0.3-0.4	8594
0.4-0.5	8932
0.5-0.6	5509
0.6-0.7	3240
0.7-0.8	663
0.8-0.85	99
0.85-0.9	14
0.9-0.95	3
0.95-1	2

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	0.9865	NPC324772
High Similarity	0.9733	NPC320525
High Similarity	0.9481	NPC320548
High Similarity	0.9054	NPC329090
High Similarity	0.9054	NPC27395
High Similarity	0.8933	NPC319090
High Similarity	0.8933	NPC328104
High Similarity	0.8816	NPC315261
High Similarity	0.8767	NPC167272
High Similarity	0.8767	NPC269877
High Similarity	0.8734	NPC470383
High Similarity	0.8734	NPC23852
High Similarity	0.8734	NPC209620
High Similarity	0.8649	NPC9161
High Similarity	0.8649	NPC49422
High Similarity	0.8625	NPC50964
High Similarity	0.859	NPC474216
High Similarity	0.859	NPC87604
High Similarity	0.8519	NPC470384
Intermediate Similarity	0.8481	NPC84694
Intermediate Similarity	0.8481	NPC143182
Intermediate Similarity	0.8481	NPC81306
Intermediate Similarity	0.8481	NPC109546
Intermediate Similarity	0.8481	NPC28862
Intermediate Similarity	0.8481	NPC47982
Intermediate Similarity	0.8434	NPC6391
Intermediate Similarity	0.8434	NPC152808
Intermediate Similarity	0.8434	NPC293287
Intermediate Similarity	0.8395	NPC101462
Intermediate Similarity	0.8375	NPC234193
Intermediate Similarity	0.8375	NPC241290
Intermediate Similarity	0.8375	NPC164840
Intermediate Similarity	0.8375	NPC209944
Intermediate Similarity	0.8375	NPC26117
Intermediate Similarity	0.8354	NPC18603
Intermediate Similarity	0.8354	NPC76931
Intermediate Similarity	0.8354	NPC307965
Intermediate Similarity	0.8354	NPC473943
Intermediate Similarity	0.8353	NPC470361
Intermediate Similarity	0.8333	NPC321016
Intermediate Similarity	0.8333	NPC107059
Intermediate Similarity	0.8333	NPC244488
Intermediate Similarity	0.8333	NPC247325
Intermediate Similarity	0.8333	NPC321381
Intermediate Similarity	0.8313	NPC470360
Intermediate Similarity	0.8312	NPC306727
Intermediate Similarity	0.8293	NPC113978
Intermediate Similarity	0.8276	NPC310013
Intermediate Similarity	0.8272	NPC264245
Intermediate Similarity	0.8256	NPC204188
Intermediate Similarity	0.8256	NPC3345
Intermediate Similarity	0.8256	NPC329596
Intermediate Similarity	0.8256	NPC80561
Intermediate Similarity	0.8256	NPC291484
Intermediate Similarity	0.8256	NPC11216
Intermediate Similarity	0.825	NPC30986
Intermediate Similarity	0.825	NPC209430
Intermediate Similarity	0.8228	NPC198968
Intermediate Similarity	0.8228	NPC31037
Intermediate Similarity	0.8228	NPC155986
Intermediate Similarity	0.8228	NPC318495
Intermediate Similarity	0.8214	NPC261266
Intermediate Similarity	0.8214	NPC299068
Intermediate Similarity	0.8205	NPC162742
Intermediate Similarity	0.8205	NPC136188
Intermediate Similarity	0.8205	NPC230301
Intermediate Similarity	0.8205	NPC304309
Intermediate Similarity	0.8205	NPC28657
Intermediate Similarity	0.8205	NPC22105
Intermediate Similarity	0.8205	NPC288035
Intermediate Similarity	0.8205	NPC285893
Intermediate Similarity	0.8205	NPC134847
Intermediate Similarity	0.8193	NPC474493
Intermediate Similarity	0.8193	NPC238485
Intermediate Similarity	0.8193	NPC205845
Intermediate Similarity	0.8193	NPC185568
Intermediate Similarity	0.8182	NPC474140
Intermediate Similarity	0.8171	NPC189972
Intermediate Similarity	0.8171	NPC470614
Intermediate Similarity	0.8171	NPC1272
Intermediate Similarity	0.8171	NPC202389
Intermediate Similarity	0.8171	NPC49964
Intermediate Similarity	0.8161	NPC41554
Intermediate Similarity	0.8161	NPC97404
Intermediate Similarity	0.8133	NPC160209
Intermediate Similarity	0.8125	NPC477522
Intermediate Similarity	0.8125	NPC477514
Intermediate Similarity	0.8118	NPC475313
Intermediate Similarity	0.8101	NPC240604
Intermediate Similarity	0.8101	NPC300324
Intermediate Similarity	0.8101	NPC113733
Intermediate Similarity	0.8095	NPC266511
Intermediate Similarity	0.8082	NPC309300
Intermediate Similarity	0.8077	NPC469533
Intermediate Similarity	0.8077	NPC469593
Intermediate Similarity	0.8077	NPC469534
Intermediate Similarity	0.8072	NPC474634
Intermediate Similarity	0.8072	NPC317458
Intermediate Similarity	0.8072	NPC475789
Intermediate Similarity	0.8049	NPC474759
Intermediate Similarity	0.8049	NPC82986
Intermediate Similarity	0.8049	NPC474683
Intermediate Similarity	0.8049	NPC47761
Intermediate Similarity	0.8049	NPC7505
Intermediate Similarity	0.8049	NPC249423
Intermediate Similarity	0.8049	NPC474731
Intermediate Similarity	0.8049	NPC474752
Intermediate Similarity	0.8025	NPC472463
Intermediate Similarity	0.8025	NPC328714
Intermediate Similarity	0.8023	NPC474668
Intermediate Similarity	0.8023	NPC470542
Intermediate Similarity	0.8023	NPC2158
Intermediate Similarity	0.8	NPC269058
Intermediate Similarity	0.8	NPC71520
Intermediate Similarity	0.8	NPC201273
Intermediate Similarity	0.8	NPC34019
Intermediate Similarity	0.8	NPC68703
Intermediate Similarity	0.8	NPC69649
Intermediate Similarity	0.7978	NPC477605
Intermediate Similarity	0.7976	NPC209802
Intermediate Similarity	0.7976	NPC231310
Intermediate Similarity	0.7976	NPC124172
Intermediate Similarity	0.7975	NPC257347
Intermediate Similarity	0.7975	NPC32832
Intermediate Similarity	0.7975	NPC471468
Intermediate Similarity	0.7975	NPC471723
Intermediate Similarity	0.7975	NPC141071
Intermediate Similarity	0.7952	NPC201852
Intermediate Similarity	0.7952	NPC296701
Intermediate Similarity	0.7952	NPC248886
Intermediate Similarity	0.7952	NPC218616
Intermediate Similarity	0.7949	NPC68443
Intermediate Similarity	0.7931	NPC101886
Intermediate Similarity	0.7927	NPC96362
Intermediate Similarity	0.7922	NPC34834
Intermediate Similarity	0.7907	NPC149224
Intermediate Similarity	0.7907	NPC271967
Intermediate Similarity	0.7901	NPC138621
Intermediate Similarity	0.7901	NPC275910
Intermediate Similarity	0.7901	NPC244385
Intermediate Similarity	0.7901	NPC6978
Intermediate Similarity	0.7901	NPC186191
Intermediate Similarity	0.7901	NPC205455
Intermediate Similarity	0.7901	NPC167037
Intermediate Similarity	0.7901	NPC285761
Intermediate Similarity	0.7901	NPC31828
Intermediate Similarity	0.7895	NPC167527
Intermediate Similarity	0.7882	NPC274448
Intermediate Similarity	0.7875	NPC253190
Intermediate Similarity	0.7875	NPC237460
Intermediate Similarity	0.7875	NPC189883
Intermediate Similarity	0.7875	NPC96319
Intermediate Similarity	0.7875	NPC129165
Intermediate Similarity	0.7875	NPC134330
Intermediate Similarity	0.7867	NPC149680
Intermediate Similarity	0.7857	NPC110778
Intermediate Similarity	0.7857	NPC477818
Intermediate Similarity	0.7848	NPC471797
Intermediate Similarity	0.7841	NPC295668
Intermediate Similarity	0.7841	NPC270511
Intermediate Similarity	0.7841	NPC14380
Intermediate Similarity	0.7841	NPC192437
Intermediate Similarity	0.7841	NPC245410
Intermediate Similarity	0.7841	NPC470390
Intermediate Similarity	0.7831	NPC476646
Intermediate Similarity	0.7831	NPC474531
Intermediate Similarity	0.7821	NPC471662
Intermediate Similarity	0.7821	NPC469343
Intermediate Similarity	0.7821	NPC242001
Intermediate Similarity	0.7816	NPC212596
Intermediate Similarity	0.7816	NPC67872
Intermediate Similarity	0.7816	NPC280556
Intermediate Similarity	0.7816	NPC4574
Intermediate Similarity	0.7816	NPC133588
Intermediate Similarity	0.7805	NPC1319
Intermediate Similarity	0.7805	NPC80530
Intermediate Similarity	0.7805	NPC475727
Intermediate Similarity	0.7805	NPC116119
Intermediate Similarity	0.7805	NPC273410
Intermediate Similarity	0.7805	NPC80297
Intermediate Similarity	0.7805	NPC476316
Intermediate Similarity	0.7805	NPC472742
Intermediate Similarity	0.7802	NPC288970
Intermediate Similarity	0.7791	NPC94462
Intermediate Similarity	0.7791	NPC24277
Intermediate Similarity	0.7791	NPC6605
Intermediate Similarity	0.7791	NPC139724
Intermediate Similarity	0.7778	NPC209662
Intermediate Similarity	0.7778	NPC65402
Intermediate Similarity	0.7778	NPC214570
Intermediate Similarity	0.7778	NPC471798
Intermediate Similarity	0.7778	NPC91594
Intermediate Similarity	0.7778	NPC127718
Intermediate Similarity	0.7778	NPC144202
Intermediate Similarity	0.7765	NPC127606
Intermediate Similarity	0.7765	NPC475798
Intermediate Similarity	0.7765	NPC474047
Intermediate Similarity	0.7765	NPC256567
Intermediate Similarity	0.7753	NPC275671
Intermediate Similarity	0.775	NPC60818

Drug Structure

NPD6929 OpenBabel08211710072D 33 35 0 0 1 0 0 0 0 0999 V2000 -1.6702 -2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 -3.3430 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 3.4641 2.0000 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 0.8660 -1.5000 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 -2.0303 -0.4898 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 -3.0085 -0.6977 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 -2.6483 -2.3920 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 -3.3175 -1.6488 0.0000 C 0 0 2 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 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 -4.2956 -1.8567 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 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 -2.8078 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 1 17 1 0 0 0 0 2 17 1 0 0 0 0 4 19 2 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 20 2 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 27 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 22 1 0 0 0 0 16 26 1 0 0 0 0 17 25 1 0 0 0 0 18 3 1 1 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 26 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 13 1 6 0 0 0 25 29 1 0 0 0 0 26 30 1 1 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	DNAP001436
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5283734
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.33
ALogP	0.4275
MLogP	4.1
XLogP	6.414
HDA	3
HBD	3
Rotatable Bonds	13
TPSA	60.69
RO5 Violation	1