NPASS drugs

Drug Information

Drug ID:	NPD7145
Drug Name:	Doxercalciferol
Molecular Formula:	C28H44O2
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](/C=C/[C@@H](C(C)C)C)C)C)/C1
Standard InCHI:	InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1
Standard InCHIKey:	HKXBNHCUPKIYDM-CGMHZMFXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7145

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	88
0.1-0.2	685
0.2-0.3	3080
0.3-0.4	9175
0.4-0.5	8933
0.5-0.6	5820
0.6-0.7	2569
0.7-0.8	484
0.8-0.85	44
0.85-0.9	7
0.9-0.95	5
0.95-1	0

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	0.9467	NPC324772
High Similarity	0.9342	NPC320525
High Similarity	0.9103	NPC320548
High Similarity	0.9028	NPC49422
High Similarity	0.9028	NPC9161
High Similarity	0.8889	NPC167272
High Similarity	0.8889	NPC269877
High Similarity	0.8667	NPC329090
High Similarity	0.8667	NPC27395
High Similarity	0.8553	NPC319090
High Similarity	0.8553	NPC328104
High Similarity	0.85	NPC50964
Intermediate Similarity	0.8442	NPC315261
Intermediate Similarity	0.8395	NPC470384
Intermediate Similarity	0.8375	NPC209620
Intermediate Similarity	0.8375	NPC23852
Intermediate Similarity	0.8375	NPC470383
Intermediate Similarity	0.825	NPC241290
Intermediate Similarity	0.825	NPC164840
Intermediate Similarity	0.825	NPC234193
Intermediate Similarity	0.825	NPC209944
Intermediate Similarity	0.8228	NPC76931
Intermediate Similarity	0.8228	NPC18603
Intermediate Similarity	0.8228	NPC474216
Intermediate Similarity	0.8228	NPC307965
Intermediate Similarity	0.8228	NPC87604
Intermediate Similarity	0.8193	NPC470360
Intermediate Similarity	0.8161	NPC310013
Intermediate Similarity	0.8148	NPC264245
Intermediate Similarity	0.814	NPC11216
Intermediate Similarity	0.814	NPC3345
Intermediate Similarity	0.814	NPC291484
Intermediate Similarity	0.814	NPC80561
Intermediate Similarity	0.814	NPC329596
Intermediate Similarity	0.814	NPC204188
Intermediate Similarity	0.8125	NPC81306
Intermediate Similarity	0.8125	NPC109546
Intermediate Similarity	0.8125	NPC28862
Intermediate Similarity	0.8125	NPC143182
Intermediate Similarity	0.8125	NPC84694
Intermediate Similarity	0.8125	NPC47982
Intermediate Similarity	0.8095	NPC299068
Intermediate Similarity	0.8095	NPC261266
Intermediate Similarity	0.8095	NPC6391
Intermediate Similarity	0.8095	NPC293287
Intermediate Similarity	0.8095	NPC152808
Intermediate Similarity	0.8072	NPC474493
Intermediate Similarity	0.8072	NPC238485
Intermediate Similarity	0.8072	NPC205845
Intermediate Similarity	0.8049	NPC49964
Intermediate Similarity	0.8049	NPC101462
Intermediate Similarity	0.8046	NPC41554
Intermediate Similarity	0.8046	NPC97404
Intermediate Similarity	0.8025	NPC26117
Intermediate Similarity	0.8023	NPC470361
Intermediate Similarity	0.8	NPC473943
Intermediate Similarity	0.7975	NPC113733
Intermediate Similarity	0.7975	NPC107059
Intermediate Similarity	0.7975	NPC321381
Intermediate Similarity	0.7975	NPC321016
Intermediate Similarity	0.7975	NPC244488
Intermediate Similarity	0.7975	NPC247325
Intermediate Similarity	0.7952	NPC113978
Intermediate Similarity	0.7949	NPC306727
Intermediate Similarity	0.7927	NPC249423
Intermediate Similarity	0.7927	NPC47761
Intermediate Similarity	0.7901	NPC30986
Intermediate Similarity	0.7901	NPC209430
Intermediate Similarity	0.7875	NPC318495
Intermediate Similarity	0.7875	NPC31037
Intermediate Similarity	0.7875	NPC155986
Intermediate Similarity	0.7875	NPC198968
Intermediate Similarity	0.7857	NPC231310
Intermediate Similarity	0.7857	NPC185568
Intermediate Similarity	0.7848	NPC134847
Intermediate Similarity	0.7848	NPC313179
Intermediate Similarity	0.7848	NPC304309
Intermediate Similarity	0.7848	NPC136188
Intermediate Similarity	0.7848	NPC22105
Intermediate Similarity	0.7848	NPC171148
Intermediate Similarity	0.7848	NPC471468
Intermediate Similarity	0.7848	NPC162742
Intermediate Similarity	0.7848	NPC69383
Intermediate Similarity	0.7848	NPC230301
Intermediate Similarity	0.7848	NPC288035
Intermediate Similarity	0.7848	NPC28657
Intermediate Similarity	0.7848	NPC285893
Intermediate Similarity	0.7831	NPC218616
Intermediate Similarity	0.7831	NPC1272
Intermediate Similarity	0.7831	NPC189972
Intermediate Similarity	0.7831	NPC202389
Intermediate Similarity	0.7831	NPC470614
Intermediate Similarity	0.7831	NPC296701
Intermediate Similarity	0.7821	NPC68443
Intermediate Similarity	0.7821	NPC474140
Intermediate Similarity	0.7816	NPC101886
Intermediate Similarity	0.7805	NPC96362
Intermediate Similarity	0.7792	NPC189745
Intermediate Similarity	0.7791	NPC149224
Intermediate Similarity	0.7791	NPC475313
Intermediate Similarity	0.7778	NPC477522
Intermediate Similarity	0.7778	NPC477514
Intermediate Similarity	0.7765	NPC266511
Intermediate Similarity	0.7765	NPC274448
Intermediate Similarity	0.7763	NPC160209
Intermediate Similarity	0.775	NPC300324
Intermediate Similarity	0.775	NPC240604
Intermediate Similarity	0.775	NPC253190
Intermediate Similarity	0.775	NPC134330
Intermediate Similarity	0.775	NPC129165
Intermediate Similarity	0.7738	NPC474634
Intermediate Similarity	0.7738	NPC317458
Intermediate Similarity	0.7738	NPC477818
Intermediate Similarity	0.7738	NPC475789
Intermediate Similarity	0.7733	NPC149680
Intermediate Similarity	0.7727	NPC295668
Intermediate Similarity	0.7727	NPC14380
Intermediate Similarity	0.7727	NPC192437
Intermediate Similarity	0.7727	NPC470390
Intermediate Similarity	0.7727	NPC270511
Intermediate Similarity	0.7727	NPC245410
Intermediate Similarity	0.7722	NPC469534
Intermediate Similarity	0.7722	NPC471797
Intermediate Similarity	0.7722	NPC469533
Intermediate Similarity	0.7722	NPC469593
Intermediate Similarity	0.7711	NPC476646
Intermediate Similarity	0.7711	NPC474752
Intermediate Similarity	0.7711	NPC474759
Intermediate Similarity	0.7711	NPC7505
Intermediate Similarity	0.7711	NPC474683
Intermediate Similarity	0.7711	NPC474731
Intermediate Similarity	0.7711	NPC82986
Intermediate Similarity	0.7703	NPC309300
Intermediate Similarity	0.7701	NPC470542
Intermediate Similarity	0.7701	NPC133588
Intermediate Similarity	0.7701	NPC474668
Intermediate Similarity	0.7701	NPC212596
Intermediate Similarity	0.7701	NPC4574
Intermediate Similarity	0.7701	NPC2158
Intermediate Similarity	0.7692	NPC288970
Intermediate Similarity	0.7692	NPC242001
Intermediate Similarity	0.7683	NPC472463
Intermediate Similarity	0.7683	NPC328714
Intermediate Similarity	0.7674	NPC6605
Intermediate Similarity	0.7674	NPC201273
Intermediate Similarity	0.7674	NPC71520
Intermediate Similarity	0.7674	NPC139724
Intermediate Similarity	0.7674	NPC269058
Intermediate Similarity	0.7667	NPC65402
Intermediate Similarity	0.7667	NPC209662
Intermediate Similarity	0.7667	NPC144202
Intermediate Similarity	0.7667	NPC127718
Intermediate Similarity	0.7667	NPC477605
Intermediate Similarity	0.7654	NPC471798
Intermediate Similarity	0.7654	NPC91594
Intermediate Similarity	0.7654	NPC34019
Intermediate Similarity	0.7647	NPC124172
Intermediate Similarity	0.7647	NPC475798
Intermediate Similarity	0.7647	NPC209802
Intermediate Similarity	0.7647	NPC127606
Intermediate Similarity	0.764	NPC275671
Intermediate Similarity	0.7632	NPC69649
Intermediate Similarity	0.7632	NPC68703
Intermediate Similarity	0.7625	NPC257347
Intermediate Similarity	0.7625	NPC471723
Intermediate Similarity	0.7625	NPC103822
Intermediate Similarity	0.7625	NPC32832
Intermediate Similarity	0.7625	NPC141071
Intermediate Similarity	0.7619	NPC201852
Intermediate Similarity	0.7619	NPC87489
Intermediate Similarity	0.7619	NPC248886
Intermediate Similarity	0.76	NPC19569
Intermediate Similarity	0.7595	NPC471799
Intermediate Similarity	0.7586	NPC271967
Intermediate Similarity	0.7586	NPC304083
Intermediate Similarity	0.7582	NPC8774
Intermediate Similarity	0.7564	NPC145498
Intermediate Similarity	0.7564	NPC34834
Intermediate Similarity	0.7561	NPC31828
Intermediate Similarity	0.7561	NPC83351
Intermediate Similarity	0.7561	NPC148977
Intermediate Similarity	0.7561	NPC6978
Intermediate Similarity	0.7561	NPC138621
Intermediate Similarity	0.7561	NPC167891
Intermediate Similarity	0.7561	NPC205455
Intermediate Similarity	0.7561	NPC186191
Intermediate Similarity	0.7561	NPC167037
Intermediate Similarity	0.7561	NPC275910
Intermediate Similarity	0.7561	NPC244385
Intermediate Similarity	0.7561	NPC285761
Intermediate Similarity	0.7558	NPC157257
Intermediate Similarity	0.7556	NPC27531
Intermediate Similarity	0.7532	NPC167527
Intermediate Similarity	0.7532	NPC224532
Intermediate Similarity	0.7531	NPC470362
Intermediate Similarity	0.7531	NPC189883
Intermediate Similarity	0.7531	NPC63958
Intermediate Similarity	0.7531	NPC237460
Intermediate Similarity	0.7531	NPC96319
Intermediate Similarity	0.7531	NPC265588

Drug Structure

NPD7145 OpenBabel08211711362D 32 34 0 0 1 0 0 0 0 0999 V2000 4.6046 -2.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9648 -1.1136 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 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 3.0085 -0.6977 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 -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 4.2956 -1.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -1.6488 0.0000 C 0 0 1 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 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 -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 1 18 1 0 0 0 0 2 18 1 0 0 0 0 5 21 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 22 2 0 0 0 0 12 23 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 19 3 1 1 0 0 0 20 4 1 6 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 24 29 1 1 0 0 0 25 28 1 6 0 0 0 26 28 1 6 0 0 0 27 30 1 6 0 0 0 28 6 1 6 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000782
DrugBank	DB06410
ChEMBL	CHEMBL1200810
IUPHAR/BPS	2790
PharmaGKB
KEGG Drug	D01009
PubChem CID	5281107
ChEBI	4712
CAS Number	54573-75-0

Drug Properties

Molecular Weight	412.33
ALogP	1.5718
MLogP	4.32
XLogP	8.694
HDA	2
HBD	2
Rotatable Bonds	12
TPSA	40.46
RO5 Violation	1