NPASS drugs

Drug Information

Drug ID:	NPD7332
Drug Name:	Elocalcitol
Molecular Formula:	C29H44O3
Canonical SMILES:	CCC(/C=C/C[C@@H](C1=CCC2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C)(CC)O
Standard InCHI:	InChI=1S/C29H44O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h8,12-14,17,20,24,26-27,30-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26?,27-,28+/m0/s1
Standard InCHIKey:	XDBOQJCMEXOPMU-BAHYQGKPSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7332

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	100
0.1-0.2	709
0.2-0.3	3015
0.3-0.4	8571
0.4-0.5	9536
0.5-0.6	6032
0.6-0.7	2481
0.7-0.8	403
0.8-0.85	38
0.85-0.9	3
0.9-0.95	2
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	0.9221	NPC324772
High Similarity	0.9103	NPC320525
High Similarity	0.8875	NPC320548
High Similarity	0.8533	NPC9161
High Similarity	0.8533	NPC49422
Intermediate Similarity	0.8442	NPC27395
Intermediate Similarity	0.8442	NPC329090
Intermediate Similarity	0.84	NPC167272
Intermediate Similarity	0.84	NPC269877
Intermediate Similarity	0.8333	NPC319090
Intermediate Similarity	0.8333	NPC328104
Intermediate Similarity	0.8313	NPC474493
Intermediate Similarity	0.8293	NPC50964
Intermediate Similarity	0.8228	NPC315261
Intermediate Similarity	0.8214	NPC470360
Intermediate Similarity	0.8193	NPC470384
Intermediate Similarity	0.8182	NPC310013
Intermediate Similarity	0.8171	NPC209620
Intermediate Similarity	0.8171	NPC264245
Intermediate Similarity	0.8171	NPC249423
Intermediate Similarity	0.8171	NPC23852
Intermediate Similarity	0.8161	NPC3345
Intermediate Similarity	0.8161	NPC11216
Intermediate Similarity	0.8161	NPC204188
Intermediate Similarity	0.8161	NPC329596
Intermediate Similarity	0.8161	NPC80561
Intermediate Similarity	0.8161	NPC291484
Intermediate Similarity	0.8125	NPC31037
Intermediate Similarity	0.8118	NPC293287
Intermediate Similarity	0.8118	NPC299068
Intermediate Similarity	0.8118	NPC261266
Intermediate Similarity	0.8118	NPC152808
Intermediate Similarity	0.8118	NPC6391
Intermediate Similarity	0.8095	NPC238485
Intermediate Similarity	0.8095	NPC205845
Intermediate Similarity	0.8072	NPC49964
Intermediate Similarity	0.8068	NPC41554
Intermediate Similarity	0.8068	NPC97404
Intermediate Similarity	0.8049	NPC164840
Intermediate Similarity	0.8049	NPC209944
Intermediate Similarity	0.8049	NPC241290
Intermediate Similarity	0.8049	NPC234193
Intermediate Similarity	0.8046	NPC470361
Intermediate Similarity	0.7975	NPC306727
Intermediate Similarity	0.7952	NPC47761
Intermediate Similarity	0.7952	NPC470383
Intermediate Similarity	0.7927	NPC47982
Intermediate Similarity	0.7927	NPC143182
Intermediate Similarity	0.7927	NPC81306
Intermediate Similarity	0.7927	NPC109546
Intermediate Similarity	0.7927	NPC84694
Intermediate Similarity	0.7927	NPC28862
Intermediate Similarity	0.7882	NPC231310
Intermediate Similarity	0.7875	NPC171148
Intermediate Similarity	0.7875	NPC23231
Intermediate Similarity	0.7875	NPC69383
Intermediate Similarity	0.7875	NPC313179
Intermediate Similarity	0.7875	NPC32832
Intermediate Similarity	0.7875	NPC60818
Intermediate Similarity	0.7867	NPC19569
Intermediate Similarity	0.7857	NPC296701
Intermediate Similarity	0.7857	NPC218616
Intermediate Similarity	0.7857	NPC101462
Intermediate Similarity	0.7841	NPC101886
Intermediate Similarity	0.7831	NPC96362
Intermediate Similarity	0.7821	NPC189745
Intermediate Similarity	0.7816	NPC149224
Intermediate Similarity	0.7805	NPC87604
Intermediate Similarity	0.7805	NPC307965
Intermediate Similarity	0.7805	NPC76931
Intermediate Similarity	0.7805	NPC474216
Intermediate Similarity	0.7805	NPC18603
Intermediate Similarity	0.7791	NPC274448
Intermediate Similarity	0.7778	NPC253190
Intermediate Similarity	0.7778	NPC247325
Intermediate Similarity	0.7778	NPC244488
Intermediate Similarity	0.7765	NPC474634
Intermediate Similarity	0.7765	NPC475789
Intermediate Similarity	0.7753	NPC14380
Intermediate Similarity	0.7753	NPC192437
Intermediate Similarity	0.7753	NPC245410
Intermediate Similarity	0.7753	NPC470390
Intermediate Similarity	0.7753	NPC270511
Intermediate Similarity	0.7753	NPC295668
Intermediate Similarity	0.7738	NPC476646
Intermediate Similarity	0.7733	NPC110241
Intermediate Similarity	0.7727	NPC474668
Intermediate Similarity	0.7727	NPC4574
Intermediate Similarity	0.7727	NPC133588
Intermediate Similarity	0.7727	NPC212596
Intermediate Similarity	0.7717	NPC288970
Intermediate Similarity	0.7711	NPC30986
Intermediate Similarity	0.7711	NPC209430
Intermediate Similarity	0.7711	NPC472463
Intermediate Similarity	0.7692	NPC65402
Intermediate Similarity	0.7692	NPC144202
Intermediate Similarity	0.7692	NPC127718
Intermediate Similarity	0.7683	NPC318495
Intermediate Similarity	0.7683	NPC198968
Intermediate Similarity	0.7683	NPC91594
Intermediate Similarity	0.7683	NPC155986
Intermediate Similarity	0.7674	NPC185568
Intermediate Similarity	0.7667	NPC275671
Intermediate Similarity	0.7662	NPC69649
Intermediate Similarity	0.7662	NPC68703
Intermediate Similarity	0.7647	NPC248886
Intermediate Similarity	0.7647	NPC202389
Intermediate Similarity	0.7647	NPC87489
Intermediate Similarity	0.7647	NPC189972
Intermediate Similarity	0.7625	NPC68443
Intermediate Similarity	0.7625	NPC130665
Intermediate Similarity	0.7625	NPC474743
Intermediate Similarity	0.7619	NPC26117
Intermediate Similarity	0.7614	NPC304083
Intermediate Similarity	0.7609	NPC8774
Intermediate Similarity	0.7595	NPC34834
Intermediate Similarity	0.7595	NPC470041
Intermediate Similarity	0.759	NPC473943
Intermediate Similarity	0.759	NPC148977
Intermediate Similarity	0.759	NPC83351
Intermediate Similarity	0.759	NPC11908
Intermediate Similarity	0.759	NPC167891
Intermediate Similarity	0.7586	NPC266511
Intermediate Similarity	0.7586	NPC157257
Intermediate Similarity	0.7582	NPC27531
Intermediate Similarity	0.7568	NPC471081
Intermediate Similarity	0.7564	NPC224532
Intermediate Similarity	0.7561	NPC265588
Intermediate Similarity	0.7561	NPC113733
Intermediate Similarity	0.7561	NPC63958
Intermediate Similarity	0.7561	NPC321016
Intermediate Similarity	0.7561	NPC107059
Intermediate Similarity	0.7561	NPC321381
Intermediate Similarity	0.7558	NPC113978
Intermediate Similarity	0.7558	NPC82623
Intermediate Similarity	0.7558	NPC317458
Intermediate Similarity	0.7532	NPC149680
Intermediate Similarity	0.7532	NPC476406
Intermediate Similarity	0.7531	NPC476366
Intermediate Similarity	0.7531	NPC201048
Intermediate Similarity	0.7531	NPC471797
Intermediate Similarity	0.7529	NPC82986
Intermediate Similarity	0.7529	NPC474752
Intermediate Similarity	0.7529	NPC474759
Intermediate Similarity	0.7529	NPC474731
Intermediate Similarity	0.7529	NPC7505
Intermediate Similarity	0.7529	NPC474683
Intermediate Similarity	0.7528	NPC475605
Intermediate Similarity	0.7528	NPC280556
Intermediate Similarity	0.7527	NPC103165
Intermediate Similarity	0.7527	NPC12103
Intermediate Similarity	0.7527	NPC210717
Intermediate Similarity	0.7527	NPC98457
Intermediate Similarity	0.7527	NPC227583
Intermediate Similarity	0.75	NPC477605
Intermediate Similarity	0.75	NPC328714
Intermediate Similarity	0.75	NPC6605
Intermediate Similarity	0.75	NPC242001
Intermediate Similarity	0.75	NPC139724
Intermediate Similarity	0.75	NPC201273
Intermediate Similarity	0.7471	NPC474047
Intermediate Similarity	0.7471	NPC470077
Intermediate Similarity	0.747	NPC470711
Intermediate Similarity	0.747	NPC470758
Intermediate Similarity	0.747	NPC471798
Intermediate Similarity	0.7468	NPC9942
Intermediate Similarity	0.7468	NPC217570
Intermediate Similarity	0.7468	NPC90115
Intermediate Similarity	0.7467	NPC210346
Intermediate Similarity	0.7447	NPC99726
Intermediate Similarity	0.7447	NPC261807
Intermediate Similarity	0.7444	NPC128066
Intermediate Similarity	0.7444	NPC138974
Intermediate Similarity	0.7444	NPC257485
Intermediate Similarity	0.7442	NPC472465
Intermediate Similarity	0.7442	NPC1272
Intermediate Similarity	0.7442	NPC155521
Intermediate Similarity	0.7442	NPC470614
Intermediate Similarity	0.7439	NPC134847
Intermediate Similarity	0.7439	NPC471468
Intermediate Similarity	0.7439	NPC285893
Intermediate Similarity	0.7439	NPC304309
Intermediate Similarity	0.7439	NPC22105
Intermediate Similarity	0.7439	NPC288035
Intermediate Similarity	0.7439	NPC136188
Intermediate Similarity	0.7439	NPC230301
Intermediate Similarity	0.7439	NPC162742
Intermediate Similarity	0.7439	NPC28657
Intermediate Similarity	0.7436	NPC472253
Intermediate Similarity	0.7436	NPC472255
Intermediate Similarity	0.7436	NPC114651
Intermediate Similarity	0.7432	NPC475931
Intermediate Similarity	0.7416	NPC475313
Intermediate Similarity	0.7407	NPC474140
Intermediate Similarity	0.7407	NPC471799
Intermediate Similarity	0.7403	NPC308844
Intermediate Similarity	0.7386	NPC318390
Intermediate Similarity	0.7381	NPC318136
Intermediate Similarity	0.7381	NPC476314
Intermediate Similarity	0.7381	NPC31828

Drug Structure

NPD7332 OpenBabel08211711362D 35 37 0 0 1 0 0 0 0 0999 V2000 -5.8147 1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 0.3727 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 -4.8636 0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 -0.3704 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 0.8660 -1.5000 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 1.7321 -1.0000 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 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 -3.6776 0.0454 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 -1.7213 0.4612 0.0000 C 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 3 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 -4.6557 -0.1625 0.0000 C 0 0 0 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 -4.4478 -1.1407 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 -5.1910 -1.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 4 21 2 0 0 0 0 6 29 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 15 1 0 0 0 0 14 25 2 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 3 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 30 1 6 0 0 0 25 28 1 0 0 0 0 26 28 1 0 0 0 0 27 31 1 1 0 0 0 28 5 1 1 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 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	440.33
ALogP	-0.433
MLogP	4.32
XLogP	5.635
HDA	3
HBD	3
Rotatable Bonds	14
TPSA	60.69
RO5 Violation	1