NPASS drugs

Drug Information

Drug ID:	NPD7524
Drug Name:	Eldecalcitol
Molecular Formula:	C30H50O5
Canonical SMILES:	OCCCO[C@@H]1[C@H](O)C/C(=C/C=C/2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C(=C)[C@H]1O
Standard InCHI:	InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1
Standard InCHIKey:	FZEXGDDBXLBRTD-AYIMTCTASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7524

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	117
0.1-0.2	768
0.2-0.3	2726
0.3-0.4	5902
0.4-0.5	10621
0.5-0.6	5780
0.6-0.7	4123
0.7-0.8	810
0.8-0.85	39
0.85-0.9	1
0.9-0.95	2
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	0.9506	NPC320548
High Similarity	0.9259	NPC320525
High Similarity	0.9136	NPC324772
High Similarity	0.8642	NPC315261
Intermediate Similarity	0.8395	NPC329090
Intermediate Similarity	0.8395	NPC27395
Intermediate Similarity	0.8315	NPC474668
Intermediate Similarity	0.8293	NPC328104
Intermediate Similarity	0.8293	NPC319090
Intermediate Similarity	0.828	NPC103165
Intermediate Similarity	0.828	NPC288970
Intermediate Similarity	0.828	NPC210717
Intermediate Similarity	0.8242	NPC41554
Intermediate Similarity	0.8242	NPC97404
Intermediate Similarity	0.8222	NPC470361
Intermediate Similarity	0.8172	NPC8774
Intermediate Similarity	0.8161	NPC474634
Intermediate Similarity	0.8152	NPC119379
Intermediate Similarity	0.8152	NPC310013
Intermediate Similarity	0.8132	NPC291484
Intermediate Similarity	0.8132	NPC80561
Intermediate Similarity	0.8132	NPC11216
Intermediate Similarity	0.8132	NPC329596
Intermediate Similarity	0.8132	NPC204188
Intermediate Similarity	0.8132	NPC3345
Intermediate Similarity	0.8111	NPC280556
Intermediate Similarity	0.8105	NPC476895
Intermediate Similarity	0.809	NPC293287
Intermediate Similarity	0.809	NPC152808
Intermediate Similarity	0.809	NPC6391
Intermediate Similarity	0.8085	NPC12103
Intermediate Similarity	0.8085	NPC227583
Intermediate Similarity	0.8085	NPC98457
Intermediate Similarity	0.8068	NPC185568
Intermediate Similarity	0.8065	NPC127718
Intermediate Similarity	0.8065	NPC65402
Intermediate Similarity	0.8065	NPC477605
Intermediate Similarity	0.8043	NPC114389
Intermediate Similarity	0.8043	NPC275671
Intermediate Similarity	0.8043	NPC210268
Intermediate Similarity	0.8	NPC476948
Intermediate Similarity	0.8	NPC476893
Intermediate Similarity	0.8	NPC261807
Intermediate Similarity	0.7957	NPC98193
Intermediate Similarity	0.7955	NPC317458
Intermediate Similarity	0.7938	NPC476896
Intermediate Similarity	0.7935	NPC473956
Intermediate Similarity	0.7935	NPC191323
Intermediate Similarity	0.7935	NPC475751
Intermediate Similarity	0.7931	NPC209620
Intermediate Similarity	0.7931	NPC470383
Intermediate Similarity	0.7931	NPC23852
Intermediate Similarity	0.7912	NPC133588
Intermediate Similarity	0.7907	NPC328714
Intermediate Similarity	0.7901	NPC269877
Intermediate Similarity	0.7901	NPC167272
Intermediate Similarity	0.7895	NPC471903
Intermediate Similarity	0.7895	NPC72204
Intermediate Similarity	0.7889	NPC71520
Intermediate Similarity	0.7889	NPC261266
Intermediate Similarity	0.7889	NPC125399
Intermediate Similarity	0.7889	NPC94462
Intermediate Similarity	0.7889	NPC269058
Intermediate Similarity	0.7865	NPC205845
Intermediate Similarity	0.7841	NPC101462
Intermediate Similarity	0.7841	NPC30166
Intermediate Similarity	0.7841	NPC50964
Intermediate Similarity	0.7835	NPC469942
Intermediate Similarity	0.7826	NPC109744
Intermediate Similarity	0.7816	NPC209944
Intermediate Similarity	0.7816	NPC164840
Intermediate Similarity	0.7816	NPC241290
Intermediate Similarity	0.7812	NPC474994
Intermediate Similarity	0.7812	NPC476040
Intermediate Similarity	0.7812	NPC476021
Intermediate Similarity	0.7805	NPC9161
Intermediate Similarity	0.7805	NPC49422
Intermediate Similarity	0.7802	NPC149224
Intermediate Similarity	0.7791	NPC87604
Intermediate Similarity	0.7791	NPC474216
Intermediate Similarity	0.7789	NPC476894
Intermediate Similarity	0.7778	NPC298595
Intermediate Similarity	0.7778	NPC266511
Intermediate Similarity	0.7778	NPC470360
Intermediate Similarity	0.7766	NPC137461
Intermediate Similarity	0.7755	NPC470434
Intermediate Similarity	0.7755	NPC475617
Intermediate Similarity	0.7755	NPC267510
Intermediate Similarity	0.7753	NPC207013
Intermediate Similarity	0.7753	NPC475789
Intermediate Similarity	0.7753	NPC211135
Intermediate Similarity	0.7753	NPC85095
Intermediate Similarity	0.7753	NPC216420
Intermediate Similarity	0.7753	NPC470384
Intermediate Similarity	0.7742	NPC295668
Intermediate Similarity	0.7732	NPC300179
Intermediate Similarity	0.7732	NPC102426
Intermediate Similarity	0.7732	NPC309493
Intermediate Similarity	0.7727	NPC474531
Intermediate Similarity	0.7727	NPC70927
Intermediate Similarity	0.7727	NPC264245
Intermediate Similarity	0.7717	NPC475664
Intermediate Similarity	0.7717	NPC67872
Intermediate Similarity	0.7717	NPC473436
Intermediate Similarity	0.7701	NPC84694
Intermediate Similarity	0.7701	NPC28862
Intermediate Similarity	0.7701	NPC143182
Intermediate Similarity	0.7701	NPC109546
Intermediate Similarity	0.7701	NPC81306
Intermediate Similarity	0.7701	NPC47982
Intermediate Similarity	0.77	NPC473543
Intermediate Similarity	0.7692	NPC121981
Intermediate Similarity	0.7692	NPC299068
Intermediate Similarity	0.7692	NPC201273
Intermediate Similarity	0.7684	NPC144202
Intermediate Similarity	0.7684	NPC473258
Intermediate Similarity	0.7674	NPC476703
Intermediate Similarity	0.7674	NPC318495
Intermediate Similarity	0.7674	NPC198968
Intermediate Similarity	0.7674	NPC31037
Intermediate Similarity	0.7674	NPC155986
Intermediate Similarity	0.7667	NPC474047
Intermediate Similarity	0.7667	NPC83702
Intermediate Similarity	0.7667	NPC15534
Intermediate Similarity	0.7667	NPC474493
Intermediate Similarity	0.7667	NPC238485
Intermediate Similarity	0.766	NPC471453
Intermediate Similarity	0.7653	NPC473510
Intermediate Similarity	0.7653	NPC38855
Intermediate Similarity	0.7647	NPC12696
Intermediate Similarity	0.764	NPC472465
Intermediate Similarity	0.764	NPC7988
Intermediate Similarity	0.764	NPC1272
Intermediate Similarity	0.764	NPC49964
Intermediate Similarity	0.764	NPC477390
Intermediate Similarity	0.764	NPC470614
Intermediate Similarity	0.764	NPC477385
Intermediate Similarity	0.7634	NPC49783
Intermediate Similarity	0.7634	NPC299527
Intermediate Similarity	0.7634	NPC477606
Intermediate Similarity	0.7634	NPC105495
Intermediate Similarity	0.7634	NPC115607
Intermediate Similarity	0.7634	NPC477917
Intermediate Similarity	0.7629	NPC243728
Intermediate Similarity	0.7629	NPC210337
Intermediate Similarity	0.7629	NPC473890
Intermediate Similarity	0.7629	NPC477226
Intermediate Similarity	0.7629	NPC316604
Intermediate Similarity	0.7629	NPC475032
Intermediate Similarity	0.7629	NPC475033
Intermediate Similarity	0.7624	NPC472899
Intermediate Similarity	0.7624	NPC472900
Intermediate Similarity	0.7624	NPC472898
Intermediate Similarity	0.7614	NPC13554
Intermediate Similarity	0.7614	NPC236112
Intermediate Similarity	0.7614	NPC26117
Intermediate Similarity	0.7614	NPC234193
Intermediate Similarity	0.7609	NPC475313
Intermediate Similarity	0.7609	NPC186145
Intermediate Similarity	0.7609	NPC474657
Intermediate Similarity	0.7609	NPC470620
Intermediate Similarity	0.76	NPC473523
Intermediate Similarity	0.76	NPC473198
Intermediate Similarity	0.76	NPC474124
Intermediate Similarity	0.7586	NPC18603
Intermediate Similarity	0.7586	NPC473943
Intermediate Similarity	0.7586	NPC76931
Intermediate Similarity	0.7586	NPC307965
Intermediate Similarity	0.7582	NPC474189
Intermediate Similarity	0.7582	NPC274448
Intermediate Similarity	0.7582	NPC474349
Intermediate Similarity	0.7582	NPC290731
Intermediate Similarity	0.7579	NPC27531
Intermediate Similarity	0.7579	NPC307776
Intermediate Similarity	0.7576	NPC289670
Intermediate Similarity	0.7576	NPC476897
Intermediate Similarity	0.7558	NPC247325
Intermediate Similarity	0.7558	NPC321381
Intermediate Similarity	0.7558	NPC107059
Intermediate Similarity	0.7558	NPC321016
Intermediate Similarity	0.7558	NPC244488
Intermediate Similarity	0.7556	NPC477978
Intermediate Similarity	0.7556	NPC113978
Intermediate Similarity	0.7553	NPC470832
Intermediate Similarity	0.7553	NPC472466
Intermediate Similarity	0.7553	NPC107189
Intermediate Similarity	0.7551	NPC158088
Intermediate Similarity	0.7551	NPC216260
Intermediate Similarity	0.7551	NPC5358
Intermediate Similarity	0.7529	NPC306727
Intermediate Similarity	0.7528	NPC474759
Intermediate Similarity	0.7528	NPC47761
Intermediate Similarity	0.7528	NPC7505
Intermediate Similarity	0.7528	NPC6707
Intermediate Similarity	0.7528	NPC474683
Intermediate Similarity	0.7528	NPC82986
Intermediate Similarity	0.7528	NPC471270
Intermediate Similarity	0.7528	NPC474731
Intermediate Similarity	0.7528	NPC474752
Intermediate Similarity	0.7528	NPC249423

Drug Structure

NPD7524 OpenBabel08211712022D 39 41 0 0 1 0 0 0 0 0999 V2000 -8.4526 -0.2956 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 -11.4611 -2.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5100 -2.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6500 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0706 -2.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0925 -1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 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 -6.3986 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7398 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -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 0.8660 1.5000 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 -7.7835 -1.0388 0.0000 C 0 0 2 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 -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 -6.8053 -0.8309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7179 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3870 -0.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3652 -1.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 21 2 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 10 22 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 24 1 0 0 0 0 14 25 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 1 1 1 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 24 30 1 1 0 0 0 25 30 1 1 0 0 0 26 28 1 0 0 0 0 26 32 1 6 0 0 0 27 28 1 0 0 0 0 27 33 1 1 0 0 0 28 35 1 6 0 0 0 29 34 1 0 0 0 0 30 5 1 1 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB05295
ChEMBL
IUPHAR/BPS	2783
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	73927
CAS Number	104121-92-8

Drug Properties

Molecular Weight	490.37
ALogP	0.1131
MLogP	4.21
XLogP	5.883
HDA	5
HBD	4
Rotatable Bonds	18
TPSA	90.15
RO5 Violation	1