NPASS drugs

Drug Information

Drug ID:	NPD5776
Drug Name:	Becocalcidiol
Molecular Formula:	C23H36O2
Canonical SMILES:	CC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C1C[C@@H](O)C(=C)[C@@H](C1)O)C
Standard InCHI:	InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1
Standard InCHIKey:	QSLUXQQUPXBIHH-YHSKWIAJSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5776

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	87
0.1-0.2	681
0.2-0.3	3240
0.3-0.4	9613
0.4-0.5	8360
0.5-0.6	5688
0.6-0.7	2652
0.7-0.8	512
0.8-0.85	45
0.85-0.9	7
0.9-0.95	4
0.95-1	1

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	0.9595	NPC324772
High Similarity	0.9467	NPC320525
High Similarity	0.9221	NPC320548
High Similarity	0.9014	NPC269877
High Similarity	0.9014	NPC167272
High Similarity	0.8889	NPC49422
High Similarity	0.8889	NPC9161
High Similarity	0.8784	NPC27395
High Similarity	0.8784	NPC329090
High Similarity	0.8667	NPC319090
High Similarity	0.8667	NPC328104
High Similarity	0.8553	NPC315261
Intermediate Similarity	0.8481	NPC470383
Intermediate Similarity	0.8481	NPC209620
Intermediate Similarity	0.8481	NPC23852
Intermediate Similarity	0.8375	NPC50964
Intermediate Similarity	0.8333	NPC87604
Intermediate Similarity	0.8333	NPC474216
Intermediate Similarity	0.8272	NPC470384
Intermediate Similarity	0.8228	NPC47982
Intermediate Similarity	0.8228	NPC109546
Intermediate Similarity	0.8228	NPC143182
Intermediate Similarity	0.8228	NPC84694
Intermediate Similarity	0.8228	NPC28862
Intermediate Similarity	0.8228	NPC81306
Intermediate Similarity	0.8193	NPC152808
Intermediate Similarity	0.8193	NPC293287
Intermediate Similarity	0.8193	NPC6391
Intermediate Similarity	0.8148	NPC101462
Intermediate Similarity	0.8125	NPC164840
Intermediate Similarity	0.8125	NPC241290
Intermediate Similarity	0.8125	NPC209944
Intermediate Similarity	0.8125	NPC26117
Intermediate Similarity	0.8125	NPC234193
Intermediate Similarity	0.8118	NPC470361
Intermediate Similarity	0.8101	NPC76931
Intermediate Similarity	0.8101	NPC307965
Intermediate Similarity	0.8101	NPC473943
Intermediate Similarity	0.8101	NPC18603
Intermediate Similarity	0.8077	NPC247325
Intermediate Similarity	0.8077	NPC321381
Intermediate Similarity	0.8077	NPC107059
Intermediate Similarity	0.8077	NPC321016
Intermediate Similarity	0.8077	NPC244488
Intermediate Similarity	0.8072	NPC470360
Intermediate Similarity	0.8052	NPC306727
Intermediate Similarity	0.8049	NPC113978
Intermediate Similarity	0.8046	NPC310013
Intermediate Similarity	0.8025	NPC264245
Intermediate Similarity	0.8023	NPC329596
Intermediate Similarity	0.8023	NPC3345
Intermediate Similarity	0.8023	NPC11216
Intermediate Similarity	0.8023	NPC291484
Intermediate Similarity	0.8023	NPC204188
Intermediate Similarity	0.8023	NPC80561
Intermediate Similarity	0.8	NPC30986
Intermediate Similarity	0.8	NPC209430
Intermediate Similarity	0.7976	NPC261266
Intermediate Similarity	0.7976	NPC299068
Intermediate Similarity	0.7975	NPC31037
Intermediate Similarity	0.7975	NPC155986
Intermediate Similarity	0.7975	NPC198968
Intermediate Similarity	0.7975	NPC318495
Intermediate Similarity	0.7952	NPC474493
Intermediate Similarity	0.7952	NPC238485
Intermediate Similarity	0.7952	NPC205845
Intermediate Similarity	0.7952	NPC185568
Intermediate Similarity	0.7949	NPC134847
Intermediate Similarity	0.7949	NPC304309
Intermediate Similarity	0.7949	NPC288035
Intermediate Similarity	0.7949	NPC136188
Intermediate Similarity	0.7949	NPC22105
Intermediate Similarity	0.7949	NPC162742
Intermediate Similarity	0.7949	NPC285893
Intermediate Similarity	0.7949	NPC28657
Intermediate Similarity	0.7949	NPC230301
Intermediate Similarity	0.7931	NPC41554
Intermediate Similarity	0.7931	NPC97404
Intermediate Similarity	0.7927	NPC189972
Intermediate Similarity	0.7927	NPC49964
Intermediate Similarity	0.7927	NPC1272
Intermediate Similarity	0.7927	NPC202389
Intermediate Similarity	0.7927	NPC470614
Intermediate Similarity	0.7922	NPC474140
Intermediate Similarity	0.7895	NPC189745
Intermediate Similarity	0.7882	NPC475313
Intermediate Similarity	0.7875	NPC477522
Intermediate Similarity	0.7875	NPC477514
Intermediate Similarity	0.7867	NPC160209
Intermediate Similarity	0.7857	NPC266511
Intermediate Similarity	0.7848	NPC240604
Intermediate Similarity	0.7848	NPC300324
Intermediate Similarity	0.7848	NPC113733
Intermediate Similarity	0.7831	NPC317458
Intermediate Similarity	0.7831	NPC474634
Intermediate Similarity	0.7831	NPC475789
Intermediate Similarity	0.7821	NPC469533
Intermediate Similarity	0.7821	NPC469534
Intermediate Similarity	0.7821	NPC469593
Intermediate Similarity	0.7808	NPC309300
Intermediate Similarity	0.7805	NPC474683
Intermediate Similarity	0.7805	NPC474752
Intermediate Similarity	0.7805	NPC82986
Intermediate Similarity	0.7805	NPC249423
Intermediate Similarity	0.7805	NPC47761
Intermediate Similarity	0.7805	NPC474759
Intermediate Similarity	0.7805	NPC7505
Intermediate Similarity	0.7805	NPC474731
Intermediate Similarity	0.7791	NPC470542
Intermediate Similarity	0.7791	NPC2158
Intermediate Similarity	0.7791	NPC474668
Intermediate Similarity	0.7778	NPC472463
Intermediate Similarity	0.7778	NPC328714
Intermediate Similarity	0.7765	NPC269058
Intermediate Similarity	0.7765	NPC201273
Intermediate Similarity	0.7765	NPC71520
Intermediate Similarity	0.7753	NPC477605
Intermediate Similarity	0.775	NPC34019
Intermediate Similarity	0.7738	NPC209802
Intermediate Similarity	0.7738	NPC124172
Intermediate Similarity	0.7738	NPC231310
Intermediate Similarity	0.7733	NPC68703
Intermediate Similarity	0.7733	NPC69649
Intermediate Similarity	0.7722	NPC32832
Intermediate Similarity	0.7722	NPC69383
Intermediate Similarity	0.7722	NPC471468
Intermediate Similarity	0.7722	NPC257347
Intermediate Similarity	0.7722	NPC141071
Intermediate Similarity	0.7722	NPC171148
Intermediate Similarity	0.7722	NPC313179
Intermediate Similarity	0.7722	NPC471723
Intermediate Similarity	0.7711	NPC201852
Intermediate Similarity	0.7711	NPC218616
Intermediate Similarity	0.7711	NPC296701
Intermediate Similarity	0.7711	NPC248886
Intermediate Similarity	0.7703	NPC19569
Intermediate Similarity	0.7701	NPC101886
Intermediate Similarity	0.7692	NPC68443
Intermediate Similarity	0.7683	NPC96362
Intermediate Similarity	0.7674	NPC149224
Intermediate Similarity	0.7674	NPC271967
Intermediate Similarity	0.7662	NPC34834
Intermediate Similarity	0.7654	NPC205455
Intermediate Similarity	0.7654	NPC186191
Intermediate Similarity	0.7654	NPC285761
Intermediate Similarity	0.7654	NPC167037
Intermediate Similarity	0.7654	NPC31828
Intermediate Similarity	0.7654	NPC244385
Intermediate Similarity	0.7654	NPC138621
Intermediate Similarity	0.7654	NPC275910
Intermediate Similarity	0.7654	NPC6978
Intermediate Similarity	0.7647	NPC274448
Intermediate Similarity	0.7632	NPC167527
Intermediate Similarity	0.7632	NPC224532
Intermediate Similarity	0.7625	NPC134330
Intermediate Similarity	0.7625	NPC129165
Intermediate Similarity	0.7625	NPC253190
Intermediate Similarity	0.7625	NPC237460
Intermediate Similarity	0.7625	NPC189883
Intermediate Similarity	0.7625	NPC96319
Intermediate Similarity	0.7619	NPC110778
Intermediate Similarity	0.7619	NPC477818
Intermediate Similarity	0.7614	NPC270511
Intermediate Similarity	0.7614	NPC245410
Intermediate Similarity	0.7614	NPC470390
Intermediate Similarity	0.7614	NPC14380
Intermediate Similarity	0.7614	NPC192437
Intermediate Similarity	0.7614	NPC295668
Intermediate Similarity	0.76	NPC149680
Intermediate Similarity	0.7595	NPC471797
Intermediate Similarity	0.759	NPC476646
Intermediate Similarity	0.759	NPC474531
Intermediate Similarity	0.7586	NPC133588
Intermediate Similarity	0.7586	NPC67872
Intermediate Similarity	0.7586	NPC280556
Intermediate Similarity	0.7586	NPC4574
Intermediate Similarity	0.7586	NPC212596
Intermediate Similarity	0.7582	NPC288970
Intermediate Similarity	0.7564	NPC242001
Intermediate Similarity	0.7564	NPC471662
Intermediate Similarity	0.7564	NPC469343
Intermediate Similarity	0.7561	NPC472742
Intermediate Similarity	0.7561	NPC475727
Intermediate Similarity	0.7561	NPC116119
Intermediate Similarity	0.7561	NPC476316
Intermediate Similarity	0.7561	NPC273410
Intermediate Similarity	0.7561	NPC1319
Intermediate Similarity	0.7561	NPC80297
Intermediate Similarity	0.7561	NPC80530
Intermediate Similarity	0.7558	NPC24277
Intermediate Similarity	0.7558	NPC94462
Intermediate Similarity	0.7558	NPC139724
Intermediate Similarity	0.7558	NPC6605
Intermediate Similarity	0.7556	NPC144202
Intermediate Similarity	0.7556	NPC209662
Intermediate Similarity	0.7556	NPC127718
Intermediate Similarity	0.7556	NPC65402
Intermediate Similarity	0.7531	NPC214570
Intermediate Similarity	0.7531	NPC471798
Intermediate Similarity	0.7531	NPC91594

Drug Structure

NPD5776 OpenBabel08211708292D 27 29 0 0 1 0 0 0 0 0999 V2000 -3.0085 -0.6977 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 6.9282 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 -2.0303 -0.4898 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 3.4641 -0.0000 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 -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 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 1 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 4.3301 0.5000 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 -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 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 2 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 6.9282 -1.0000 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 5 1 0 0 0 0 3 16 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 3 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 2 1 6 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 18 20 1 0 0 0 0 19 23 1 1 0 0 0 20 23 1 1 0 0 0 21 24 1 6 0 0 0 22 25 1 1 0 0 0 23 4 1 1 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB04891
ChEMBL	CHEMBL2104955
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	524067-21-8

Drug Properties

Molecular Weight	344.27
ALogP	0.5114
MLogP	3.77
XLogP	6.029
HDA	2
HBD	2
Rotatable Bonds	8
TPSA	40.46
RO5 Violation	1