NPASS drugs

Drug Information

Drug ID:	NPD6640
Drug Name:	Pefcalcitol
Molecular Formula:	C26H34F5NO4
Canonical SMILES:	OC(=NCC(C(F)(F)F)(F)F)CO[C@H](C1=CC[C@@H]2[C@]1(C)CCC/C/2=CC=C1/C[C@@H](O)C[C@@H](C1=C)O)C
Standard InCHI:	InChI=1S/C26H34F5NO4/c1-15-18(11-19(33)12-22(15)34)7-6-17-5-4-10-24(3)20(8-9-21(17)24)16(2)36-13-23(35)32-14-25(27,28)26(29,30)31/h6-8,16,19,21-22,33-34H,1,4-5,9-14H2,2-3H3,(H,32,35)/b17-6+,18-7+/t16-,19+,21-,22-,24+/m0/s1
Standard InCHIKey:	SVCSMAZYWOQCBW-GFZXIVSDSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6640

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	72
0.1-0.2	568
0.2-0.3	2075
0.3-0.4	10062
0.4-0.5	11310
0.5-0.6	6080
0.6-0.7	719
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.74	NPC320548
Intermediate Similarity	0.72	NPC320525
Intermediate Similarity	0.71	NPC324772
Intermediate Similarity	0.7064	NPC288970
Remote Similarity	0.6972	NPC8774
Remote Similarity	0.6909	NPC12103
Remote Similarity	0.6909	NPC98457
Remote Similarity	0.6909	NPC227583
Remote Similarity	0.6881	NPC65402
Remote Similarity	0.6881	NPC127718
Remote Similarity	0.6855	NPC469943
Remote Similarity	0.6842	NPC293299
Remote Similarity	0.6842	NPC45365
Remote Similarity	0.6792	NPC476948
Remote Similarity	0.6762	NPC266511
Remote Similarity	0.6726	NPC38855
Remote Similarity	0.67	NPC315261
Remote Similarity	0.6697	NPC97404
Remote Similarity	0.6697	NPC41554
Remote Similarity	0.6697	NPC471453
Remote Similarity	0.6667	NPC83702
Remote Similarity	0.6667	NPC49783
Remote Similarity	0.6667	NPC185568
Remote Similarity	0.6667	NPC470361
Remote Similarity	0.6667	NPC475617
Remote Similarity	0.6641	NPC262845
Remote Similarity	0.6641	NPC68293
Remote Similarity	0.6639	NPC472359
Remote Similarity	0.6637	NPC476895
Remote Similarity	0.6636	NPC307776
Remote Similarity	0.6636	NPC149224
Remote Similarity	0.6636	NPC310013
Remote Similarity	0.6609	NPC247060
Remote Similarity	0.6607	NPC210717
Remote Similarity	0.6607	NPC72204
Remote Similarity	0.6607	NPC103165
Remote Similarity	0.6606	NPC295668
Remote Similarity	0.6606	NPC291484
Remote Similarity	0.6606	NPC329596
Remote Similarity	0.6606	NPC3345
Remote Similarity	0.6606	NPC11216
Remote Similarity	0.6606	NPC80561
Remote Similarity	0.6606	NPC204188
Remote Similarity	0.6585	NPC476190
Remote Similarity	0.6583	NPC29501
Remote Similarity	0.6579	NPC469942
Remote Similarity	0.6577	NPC477605
Remote Similarity	0.6577	NPC144202
Remote Similarity	0.6574	NPC474668
Remote Similarity	0.6574	NPC316186
Remote Similarity	0.6571	NPC474634
Remote Similarity	0.6552	NPC474124
Remote Similarity	0.6549	NPC476893
Remote Similarity	0.6549	NPC261807
Remote Similarity	0.6549	NPC140300
Remote Similarity	0.6545	NPC234335
Remote Similarity	0.6542	NPC293287
Remote Similarity	0.6542	NPC152808
Remote Similarity	0.6542	NPC255143
Remote Similarity	0.6542	NPC6391
Remote Similarity	0.6538	NPC474752
Remote Similarity	0.6538	NPC209620
Remote Similarity	0.6538	NPC474731
Remote Similarity	0.6538	NPC474683
Remote Similarity	0.6538	NPC7505
Remote Similarity	0.6538	NPC23852
Remote Similarity	0.6538	NPC82986
Remote Similarity	0.6538	NPC474759
Remote Similarity	0.6522	NPC476896
Remote Similarity	0.6522	NPC470434
Remote Similarity	0.6522	NPC21568
Remote Similarity	0.6522	NPC473174
Remote Similarity	0.6522	NPC285231
Remote Similarity	0.6518	NPC476894
Remote Similarity	0.6514	NPC477917
Remote Similarity	0.6514	NPC299527
Remote Similarity	0.6508	NPC242692
Remote Similarity	0.6505	NPC233295
Remote Similarity	0.6505	NPC476701
Remote Similarity	0.65	NPC329090
Remote Similarity	0.65	NPC27395
Remote Similarity	0.6496	NPC93352
Remote Similarity	0.6496	NPC473543
Remote Similarity	0.6486	NPC53555
Remote Similarity	0.6486	NPC119379
Remote Similarity	0.6486	NPC27531
Remote Similarity	0.6476	NPC155521
Remote Similarity	0.6476	NPC50964
Remote Similarity	0.6476	NPC101462
Remote Similarity	0.6476	NPC477390
Remote Similarity	0.6476	NPC477385
Remote Similarity	0.6466	NPC475344
Remote Similarity	0.6466	NPC11956
Remote Similarity	0.6466	NPC50815
Remote Similarity	0.6466	NPC476471
Remote Similarity	0.646	NPC57664
Remote Similarity	0.646	NPC88009
Remote Similarity	0.646	NPC475503
Remote Similarity	0.6455	NPC209816
Remote Similarity	0.6455	NPC191323
Remote Similarity	0.6449	NPC274448
Remote Similarity	0.6446	NPC208189
Remote Similarity	0.6446	NPC65034
Remote Similarity	0.6442	NPC474592
Remote Similarity	0.6441	NPC55462
Remote Similarity	0.6436	NPC319090
Remote Similarity	0.6436	NPC328104
Remote Similarity	0.6435	NPC473510
Remote Similarity	0.6429	NPC269877
Remote Similarity	0.6429	NPC469491
Remote Similarity	0.6429	NPC167272
Remote Similarity	0.6429	NPC280710
Remote Similarity	0.6429	NPC243985
Remote Similarity	0.6422	NPC67872
Remote Similarity	0.6422	NPC280556
Remote Similarity	0.6422	NPC471952
Remote Similarity	0.6417	NPC5475
Remote Similarity	0.6417	NPC472216
Remote Similarity	0.6417	NPC173905
Remote Similarity	0.6417	NPC284828
Remote Similarity	0.6415	NPC317458
Remote Similarity	0.6415	NPC470384
Remote Similarity	0.641	NPC23584
Remote Similarity	0.641	NPC473523
Remote Similarity	0.6404	NPC254121
Remote Similarity	0.6404	NPC240650
Remote Similarity	0.6404	NPC210337
Remote Similarity	0.6404	NPC26307
Remote Similarity	0.6396	NPC249034
Remote Similarity	0.6396	NPC210268
Remote Similarity	0.6396	NPC275671
Remote Similarity	0.6396	NPC114389
Remote Similarity	0.6393	NPC231797
Remote Similarity	0.6389	NPC261266
Remote Similarity	0.6389	NPC281316
Remote Similarity	0.6387	NPC187435
Remote Similarity	0.6387	NPC67321
Remote Similarity	0.6387	NPC33053
Remote Similarity	0.6381	NPC470383
Remote Similarity	0.6379	NPC267510
Remote Similarity	0.6373	NPC236228
Remote Similarity	0.6373	NPC256720
Remote Similarity	0.6372	NPC276110
Remote Similarity	0.6364	NPC189745
Remote Similarity	0.6364	NPC177047
Remote Similarity	0.6364	NPC9161
Remote Similarity	0.6364	NPC246028
Remote Similarity	0.6364	NPC122926
Remote Similarity	0.6364	NPC115607
Remote Similarity	0.6364	NPC113012
Remote Similarity	0.6364	NPC309310
Remote Similarity	0.6364	NPC49422
Remote Similarity	0.6356	NPC472822
Remote Similarity	0.6356	NPC75608
Remote Similarity	0.6356	NPC200861
Remote Similarity	0.6355	NPC205845
Remote Similarity	0.6355	NPC474493
Remote Similarity	0.6348	NPC218107
Remote Similarity	0.6348	NPC278673
Remote Similarity	0.6346	NPC84694
Remote Similarity	0.6346	NPC109546
Remote Similarity	0.6346	NPC143182
Remote Similarity	0.6346	NPC81306
Remote Similarity	0.6346	NPC47982
Remote Similarity	0.6346	NPC28862
Remote Similarity	0.6339	NPC137461
Remote Similarity	0.6339	NPC98193
Remote Similarity	0.6337	NPC306727
Remote Similarity	0.6333	NPC38948
Remote Similarity	0.6333	NPC50124
Remote Similarity	0.6333	NPC306265
Remote Similarity	0.6328	NPC472458
Remote Similarity	0.6325	NPC471083
Remote Similarity	0.6325	NPC471889
Remote Similarity	0.6321	NPC470049
Remote Similarity	0.6316	NPC8098
Remote Similarity	0.6316	NPC197294
Remote Similarity	0.6316	NPC183449
Remote Similarity	0.6316	NPC189629
Remote Similarity	0.6316	NPC211810
Remote Similarity	0.6316	NPC45313
Remote Similarity	0.6316	NPC471765
Remote Similarity	0.6316	NPC221801
Remote Similarity	0.6316	NPC473153
Remote Similarity	0.6316	NPC284194
Remote Similarity	0.6311	NPC475480
Remote Similarity	0.6311	NPC31037
Remote Similarity	0.6311	NPC476703
Remote Similarity	0.6311	NPC475668
Remote Similarity	0.6311	NPC473921
Remote Similarity	0.6306	NPC78973
Remote Similarity	0.6306	NPC477865
Remote Similarity	0.6306	NPC477866
Remote Similarity	0.6303	NPC472898
Remote Similarity	0.6303	NPC472900
Remote Similarity	0.6303	NPC472899
Remote Similarity	0.6296	NPC35933
Remote Similarity	0.6296	NPC298595
Remote Similarity	0.6296	NPC157257
Remote Similarity	0.6296	NPC470360

Drug Structure

NPD6640 OpenBabel08211710072D 39 41 0 0 1 0 0 0 0 0999 V2000 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 -1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 -0.9000 -2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 -2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 C 0 0 1 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 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8781 -3.1622 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 -3.8344 -3.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8126 -3.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6265 -4.5562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 -3.8870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5557 -4.4551 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 -4.7641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4817 -3.0428 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 -2.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 -2.1871 -4.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -2.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 -4.3212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 20 2 0 0 0 0 9 21 1 0 0 0 0 10 24 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 36 1 0 0 0 0 14 25 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 2 1 1 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 19 33 1 6 0 0 0 20 24 1 0 0 0 0 21 24 1 1 0 0 0 22 34 1 1 0 0 0 23 32 2 3 0 0 0 23 35 1 0 0 0 0 24 3 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	519.24
ALogP	1.0625
MLogP	3.22
XLogP	4.749
HDA	5
HBD	3
Rotatable Bonds	18
TPSA	82.28
RO5 Violation	0