NPASS drugs

Drug Information

Drug ID:	NPD7514
Drug Name:	Seocalcitol
Molecular Formula:	C30H46O3
Canonical SMILES:	CCC(/C=C/C=C/[C@H]([C@H]1CC[C@@H]2[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/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1
Standard InCHIKey:	LVLLALCJVJNGQQ-SEODYNFXSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7514

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	3012
0.3-0.4	8542
0.4-0.5	9371
0.5-0.6	5915
0.6-0.7	2689
0.7-0.8	488
0.8-0.85	52
0.85-0.9	9
0.9-0.95	3
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	0.9474	NPC324772
High Similarity	0.9351	NPC320525
High Similarity	0.9114	NPC320548
High Similarity	0.8784	NPC9161
High Similarity	0.8784	NPC49422
High Similarity	0.8684	NPC27395
High Similarity	0.8684	NPC329090
High Similarity	0.8649	NPC167272
High Similarity	0.8649	NPC269877
High Similarity	0.8571	NPC328104
High Similarity	0.8571	NPC319090
High Similarity	0.8519	NPC50964
Intermediate Similarity	0.8462	NPC315261
Intermediate Similarity	0.8434	NPC470360
Intermediate Similarity	0.8415	NPC470384
Intermediate Similarity	0.8395	NPC209620
Intermediate Similarity	0.8395	NPC264245
Intermediate Similarity	0.8395	NPC23852
Intermediate Similarity	0.8391	NPC310013
Intermediate Similarity	0.8372	NPC204188
Intermediate Similarity	0.8372	NPC329596
Intermediate Similarity	0.8372	NPC291484
Intermediate Similarity	0.8372	NPC11216
Intermediate Similarity	0.8372	NPC80561
Intermediate Similarity	0.8372	NPC3345
Intermediate Similarity	0.8333	NPC299068
Intermediate Similarity	0.8333	NPC152808
Intermediate Similarity	0.8333	NPC293287
Intermediate Similarity	0.8333	NPC261266
Intermediate Similarity	0.8333	NPC6391
Intermediate Similarity	0.8313	NPC238485
Intermediate Similarity	0.8313	NPC205845
Intermediate Similarity	0.8293	NPC49964
Intermediate Similarity	0.8276	NPC97404
Intermediate Similarity	0.8276	NPC41554
Intermediate Similarity	0.8272	NPC164840
Intermediate Similarity	0.8272	NPC209944
Intermediate Similarity	0.8272	NPC241290
Intermediate Similarity	0.8272	NPC234193
Intermediate Similarity	0.8256	NPC470361
Intermediate Similarity	0.8171	NPC249423
Intermediate Similarity	0.8171	NPC47761
Intermediate Similarity	0.8171	NPC470383
Intermediate Similarity	0.8148	NPC28862
Intermediate Similarity	0.8148	NPC109546
Intermediate Similarity	0.8148	NPC47982
Intermediate Similarity	0.8148	NPC84694
Intermediate Similarity	0.8148	NPC81306
Intermediate Similarity	0.8148	NPC143182
Intermediate Similarity	0.8095	NPC474493
Intermediate Similarity	0.8095	NPC231310
Intermediate Similarity	0.8072	NPC101462
Intermediate Similarity	0.8072	NPC296701
Intermediate Similarity	0.8072	NPC218616
Intermediate Similarity	0.8046	NPC101886
Intermediate Similarity	0.8025	NPC474216
Intermediate Similarity	0.8025	NPC87604
Intermediate Similarity	0.8025	NPC18603
Intermediate Similarity	0.8025	NPC307965
Intermediate Similarity	0.8025	NPC76931
Intermediate Similarity	0.8023	NPC149224
Intermediate Similarity	0.8	NPC247325
Intermediate Similarity	0.8	NPC244488
Intermediate Similarity	0.8	NPC274448
Intermediate Similarity	0.7976	NPC475789
Intermediate Similarity	0.7976	NPC474634
Intermediate Similarity	0.7975	NPC306727
Intermediate Similarity	0.7955	NPC295668
Intermediate Similarity	0.7955	NPC270511
Intermediate Similarity	0.7955	NPC470390
Intermediate Similarity	0.7955	NPC245410
Intermediate Similarity	0.7955	NPC14380
Intermediate Similarity	0.7955	NPC192437
Intermediate Similarity	0.7931	NPC4574
Intermediate Similarity	0.7931	NPC133588
Intermediate Similarity	0.7931	NPC212596
Intermediate Similarity	0.7931	NPC474668
Intermediate Similarity	0.7927	NPC30986
Intermediate Similarity	0.7927	NPC209430
Intermediate Similarity	0.7912	NPC288970
Intermediate Similarity	0.7901	NPC318495
Intermediate Similarity	0.7901	NPC198968
Intermediate Similarity	0.7901	NPC155986
Intermediate Similarity	0.7901	NPC31037
Intermediate Similarity	0.7889	NPC127718
Intermediate Similarity	0.7889	NPC65402
Intermediate Similarity	0.7889	NPC144202
Intermediate Similarity	0.7882	NPC185568
Intermediate Similarity	0.7875	NPC32832
Intermediate Similarity	0.7875	NPC171148
Intermediate Similarity	0.7875	NPC313179
Intermediate Similarity	0.7875	NPC69383
Intermediate Similarity	0.7865	NPC275671
Intermediate Similarity	0.7857	NPC87489
Intermediate Similarity	0.7857	NPC189972
Intermediate Similarity	0.7857	NPC202389
Intermediate Similarity	0.7831	NPC26117
Intermediate Similarity	0.7831	NPC96362
Intermediate Similarity	0.7821	NPC189745
Intermediate Similarity	0.7816	NPC304083
Intermediate Similarity	0.7805	NPC473943
Intermediate Similarity	0.7802	NPC8774
Intermediate Similarity	0.7792	NPC224532
Intermediate Similarity	0.7791	NPC157257
Intermediate Similarity	0.7791	NPC266511
Intermediate Similarity	0.7778	NPC107059
Intermediate Similarity	0.7778	NPC113733
Intermediate Similarity	0.7778	NPC321381
Intermediate Similarity	0.7778	NPC321016
Intermediate Similarity	0.7778	NPC253190
Intermediate Similarity	0.7778	NPC27531
Intermediate Similarity	0.7765	NPC317458
Intermediate Similarity	0.7765	NPC113978
Intermediate Similarity	0.7765	NPC82623
Intermediate Similarity	0.7738	NPC7505
Intermediate Similarity	0.7738	NPC474752
Intermediate Similarity	0.7738	NPC474683
Intermediate Similarity	0.7738	NPC476646
Intermediate Similarity	0.7738	NPC474731
Intermediate Similarity	0.7738	NPC474759
Intermediate Similarity	0.7738	NPC82986
Intermediate Similarity	0.7727	NPC475605
Intermediate Similarity	0.7727	NPC280556
Intermediate Similarity	0.7717	NPC103165
Intermediate Similarity	0.7717	NPC12103
Intermediate Similarity	0.7717	NPC227583
Intermediate Similarity	0.7717	NPC210717
Intermediate Similarity	0.7717	NPC98457
Intermediate Similarity	0.7711	NPC328714
Intermediate Similarity	0.7701	NPC139724
Intermediate Similarity	0.7701	NPC201273
Intermediate Similarity	0.7701	NPC6605
Intermediate Similarity	0.7692	NPC477605
Intermediate Similarity	0.7683	NPC91594
Intermediate Similarity	0.7674	NPC474047
Intermediate Similarity	0.7674	NPC470077
Intermediate Similarity	0.7662	NPC69649
Intermediate Similarity	0.7662	NPC68703
Intermediate Similarity	0.7654	NPC285893
Intermediate Similarity	0.7654	NPC23231
Intermediate Similarity	0.7654	NPC230301
Intermediate Similarity	0.7654	NPC28657
Intermediate Similarity	0.7654	NPC304309
Intermediate Similarity	0.7654	NPC288035
Intermediate Similarity	0.7654	NPC22105
Intermediate Similarity	0.7654	NPC134847
Intermediate Similarity	0.7654	NPC471468
Intermediate Similarity	0.7654	NPC60818
Intermediate Similarity	0.7654	NPC162742
Intermediate Similarity	0.7654	NPC136188
Intermediate Similarity	0.7647	NPC470614
Intermediate Similarity	0.7647	NPC1272
Intermediate Similarity	0.7647	NPC472465
Intermediate Similarity	0.764	NPC138974
Intermediate Similarity	0.764	NPC257485
Intermediate Similarity	0.7634	NPC261807
Intermediate Similarity	0.7634	NPC99726
Intermediate Similarity	0.7632	NPC19569
Intermediate Similarity	0.7625	NPC130665
Intermediate Similarity	0.7625	NPC68443
Intermediate Similarity	0.7625	NPC474140
Intermediate Similarity	0.7614	NPC475313
Intermediate Similarity	0.7595	NPC34834
Intermediate Similarity	0.759	NPC31828
Intermediate Similarity	0.759	NPC285761
Intermediate Similarity	0.759	NPC477514
Intermediate Similarity	0.759	NPC477522
Intermediate Similarity	0.759	NPC83351
Intermediate Similarity	0.759	NPC167891
Intermediate Similarity	0.7586	NPC318390
Intermediate Similarity	0.7564	NPC167527
Intermediate Similarity	0.7564	NPC160209
Intermediate Similarity	0.7561	NPC265588
Intermediate Similarity	0.7561	NPC129165
Intermediate Similarity	0.7561	NPC134330
Intermediate Similarity	0.7561	NPC310643
Intermediate Similarity	0.7561	NPC63958
Intermediate Similarity	0.7561	NPC240604
Intermediate Similarity	0.7561	NPC300324
Intermediate Similarity	0.7561	NPC471658
Intermediate Similarity	0.7558	NPC470558
Intermediate Similarity	0.7558	NPC134481
Intermediate Similarity	0.7558	NPC477818
Intermediate Similarity	0.7556	NPC473956
Intermediate Similarity	0.7556	NPC475751
Intermediate Similarity	0.7532	NPC149680
Intermediate Similarity	0.7532	NPC476406
Intermediate Similarity	0.7531	NPC476366
Intermediate Similarity	0.7531	NPC201048
Intermediate Similarity	0.7531	NPC469534
Intermediate Similarity	0.7531	NPC471797
Intermediate Similarity	0.7531	NPC469533
Intermediate Similarity	0.7531	NPC469593
Intermediate Similarity	0.7528	NPC470542
Intermediate Similarity	0.7528	NPC2158
Intermediate Similarity	0.7528	NPC67872
Intermediate Similarity	0.75	NPC309300
Intermediate Similarity	0.75	NPC242001
Intermediate Similarity	0.75	NPC110241
Intermediate Similarity	0.75	NPC273410

Drug Structure

NPD7514 OpenBabel08211712022D 36 38 0 0 1 0 0 0 0 0999 V2000 3.4457 -4.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8918 -3.9667 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 3.6536 -3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 -3.7588 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 3.3175 -1.6488 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 4.2956 -1.8567 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 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 4.6046 -2.8078 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 5.5557 -2.4988 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 6.2988 -3.1679 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 22 2 0 0 0 0 6 30 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 18 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 23 2 0 0 0 0 14 24 2 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 21 3 1 6 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 25 31 1 1 0 0 0 26 29 1 6 0 0 0 27 29 1 6 0 0 0 28 32 1 6 0 0 0 29 5 1 6 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC002735
DrugBank	DB04258
ChEMBL	CHEMBL1908376
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5288149
ChEBI
CAS Number	134404-52-7

Drug Properties

Molecular Weight	454.34
ALogP	0.1147
MLogP	4.43
XLogP	7.025
HDA	3
HBD	3
Rotatable Bonds	14
TPSA	60.69
RO5 Violation	1