NPASS drugs

Drug Information

Drug ID:	NPD7985
Drug Name:	tocofersolan (oral liquid pediatric formulation), Orphan Europe
Molecular Formula:	C35H58O6
Canonical SMILES:	OCCOC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](O2)(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C
Standard InCHI:	InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3/t25-,26-,35-/m1/s1
Standard InCHIKey:	AOBORMOPSGHCAX-AZAGJHQNSA-N
Max Developmental Stage:	Registered
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7985

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	211
0.1-0.2	969
0.2-0.3	2308
0.3-0.4	4981
0.4-0.5	9045
0.5-0.6	5030
0.6-0.7	7863
0.7-0.8	474
0.8-0.85	6
0.85-0.9	2
0.9-0.95	1
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	0.9435	NPC279118
High Similarity	0.8862	NPC238075
High Similarity	0.8682	NPC320847
Intermediate Similarity	0.8333	NPC242580
Intermediate Similarity	0.8333	NPC236070
Intermediate Similarity	0.8333	NPC126759
Intermediate Similarity	0.8271	NPC156298
Intermediate Similarity	0.8182	NPC474237
Intermediate Similarity	0.8062	NPC139047
Intermediate Similarity	0.7985	NPC170749
Intermediate Similarity	0.797	NPC474130
Intermediate Similarity	0.7956	NPC249425
Intermediate Similarity	0.7955	NPC168707
Intermediate Similarity	0.7955	NPC48623
Intermediate Similarity	0.7941	NPC81261
Intermediate Similarity	0.7895	NPC46586
Intermediate Similarity	0.7895	NPC476332
Intermediate Similarity	0.7895	NPC473464
Intermediate Similarity	0.7895	NPC204535
Intermediate Similarity	0.7879	NPC45663
Intermediate Similarity	0.7826	NPC475880
Intermediate Similarity	0.7823	NPC169682
Intermediate Similarity	0.7803	NPC474131
Intermediate Similarity	0.7794	NPC128321
Intermediate Similarity	0.777	NPC474246
Intermediate Similarity	0.777	NPC474143
Intermediate Similarity	0.7762	NPC265335
Intermediate Similarity	0.7754	NPC59654
Intermediate Similarity	0.7744	NPC322569
Intermediate Similarity	0.7737	NPC473993
Intermediate Similarity	0.7727	NPC32152
Intermediate Similarity	0.7698	NPC11089
Intermediate Similarity	0.7681	NPC176590
Intermediate Similarity	0.7669	NPC232295
Intermediate Similarity	0.7664	NPC329272
Intermediate Similarity	0.7651	NPC474795
Intermediate Similarity	0.7651	NPC159697
Intermediate Similarity	0.7651	NPC474856
Intermediate Similarity	0.7651	NPC130959
Intermediate Similarity	0.7651	NPC474834
Intermediate Similarity	0.7651	NPC291326
Intermediate Similarity	0.7651	NPC474940
Intermediate Similarity	0.7651	NPC290902
Intermediate Similarity	0.7651	NPC303013
Intermediate Similarity	0.7651	NPC117788
Intermediate Similarity	0.7647	NPC190086
Intermediate Similarity	0.7647	NPC276962
Intermediate Similarity	0.7643	NPC258073
Intermediate Similarity	0.763	NPC302211
Intermediate Similarity	0.7626	NPC271832
Intermediate Similarity	0.7619	NPC474599
Intermediate Similarity	0.7609	NPC142087
Intermediate Similarity	0.7609	NPC95034
Intermediate Similarity	0.7606	NPC27394
Intermediate Similarity	0.76	NPC475940
Intermediate Similarity	0.76	NPC474893
Intermediate Similarity	0.76	NPC220006
Intermediate Similarity	0.76	NPC181452
Intermediate Similarity	0.7594	NPC98748
Intermediate Similarity	0.7589	NPC317601
Intermediate Similarity	0.7589	NPC329427
Intermediate Similarity	0.7586	NPC79372
Intermediate Similarity	0.7584	NPC211565
Intermediate Similarity	0.7576	NPC238176
Intermediate Similarity	0.7576	NPC187993
Intermediate Similarity	0.7552	NPC281169
Intermediate Similarity	0.7552	NPC476018
Intermediate Similarity	0.7552	NPC475011
Intermediate Similarity	0.7552	NPC51087
Intermediate Similarity	0.7552	NPC291119
Intermediate Similarity	0.7552	NPC161856
Intermediate Similarity	0.7552	NPC475029
Intermediate Similarity	0.7551	NPC474154
Intermediate Similarity	0.7551	NPC329493
Intermediate Similarity	0.7534	NPC472520
Intermediate Similarity	0.7534	NPC279851
Intermediate Similarity	0.7518	NPC147896
Intermediate Similarity	0.7518	NPC61685
Intermediate Similarity	0.7517	NPC471608
Intermediate Similarity	0.7516	NPC469699
Intermediate Similarity	0.75	NPC265515
Intermediate Similarity	0.75	NPC115861
Intermediate Similarity	0.75	NPC188997
Intermediate Similarity	0.75	NPC69539
Intermediate Similarity	0.7483	NPC477210
Intermediate Similarity	0.7482	NPC469386
Intermediate Similarity	0.7481	NPC212559
Intermediate Similarity	0.7467	NPC60389
Intermediate Similarity	0.7465	NPC27578
Intermediate Similarity	0.7465	NPC289624
Intermediate Similarity	0.7464	NPC470726
Intermediate Similarity	0.7462	NPC280760
Intermediate Similarity	0.7451	NPC477673
Intermediate Similarity	0.7451	NPC477672
Intermediate Similarity	0.7447	NPC475102
Intermediate Similarity	0.7447	NPC470727
Intermediate Similarity	0.7447	NPC196621
Intermediate Similarity	0.7447	NPC474617
Intermediate Similarity	0.7445	NPC248786
Intermediate Similarity	0.7445	NPC261992
Intermediate Similarity	0.7434	NPC303989
Intermediate Similarity	0.7426	NPC475839
Intermediate Similarity	0.7421	NPC17432
Intermediate Similarity	0.7419	NPC477687
Intermediate Similarity	0.7419	NPC477671
Intermediate Similarity	0.7415	NPC287286
Intermediate Similarity	0.7415	NPC475907
Intermediate Similarity	0.7413	NPC211352
Intermediate Similarity	0.741	NPC470724
Intermediate Similarity	0.7407	NPC328485
Intermediate Similarity	0.74	NPC475872
Intermediate Similarity	0.7397	NPC476025
Intermediate Similarity	0.7397	NPC475028
Intermediate Similarity	0.7394	NPC153019
Intermediate Similarity	0.7388	NPC206205
Intermediate Similarity	0.7383	NPC133251
Intermediate Similarity	0.7383	NPC164183
Intermediate Similarity	0.7379	NPC194847
Intermediate Similarity	0.7379	NPC21797
Intermediate Similarity	0.7379	NPC475628
Intermediate Similarity	0.7379	NPC472800
Intermediate Similarity	0.7376	NPC206028
Intermediate Similarity	0.7372	NPC477674
Intermediate Similarity	0.7372	NPC477675
Intermediate Similarity	0.7368	NPC10010
Intermediate Similarity	0.7361	NPC211164
Intermediate Similarity	0.7355	NPC477669
Intermediate Similarity	0.7353	NPC473875
Intermediate Similarity	0.7347	NPC76312
Intermediate Similarity	0.7347	NPC312881
Intermediate Similarity	0.7338	NPC477213
Intermediate Similarity	0.7333	NPC51341
Intermediate Similarity	0.7333	NPC292256
Intermediate Similarity	0.7333	NPC160235
Intermediate Similarity	0.7329	NPC105493
Intermediate Similarity	0.7329	NPC476171
Intermediate Similarity	0.7329	NPC471542
Intermediate Similarity	0.7329	NPC155963
Intermediate Similarity	0.7324	NPC325003
Intermediate Similarity	0.7312	NPC25889
Intermediate Similarity	0.731	NPC252095
Intermediate Similarity	0.731	NPC472525
Intermediate Similarity	0.731	NPC472521
Intermediate Similarity	0.7305	NPC474636
Intermediate Similarity	0.7303	NPC470757
Intermediate Similarity	0.7303	NPC477879
Intermediate Similarity	0.7301	NPC477670
Intermediate Similarity	0.7301	NPC313304
Intermediate Similarity	0.7297	NPC195357
Intermediate Similarity	0.7297	NPC472523
Intermediate Similarity	0.7297	NPC152771
Intermediate Similarity	0.7297	NPC475063
Intermediate Similarity	0.7297	NPC475044
Intermediate Similarity	0.7293	NPC283169
Intermediate Similarity	0.729	NPC180388
Intermediate Similarity	0.7285	NPC475896
Intermediate Similarity	0.7279	NPC211110
Intermediate Similarity	0.7279	NPC151946
Intermediate Similarity	0.7273	NPC477676
Intermediate Similarity	0.7273	NPC31132
Intermediate Similarity	0.7266	NPC248557
Intermediate Similarity	0.726	NPC476455
Intermediate Similarity	0.726	NPC283019
Intermediate Similarity	0.726	NPC128529
Intermediate Similarity	0.726	NPC177281
Intermediate Similarity	0.726	NPC149320
Intermediate Similarity	0.726	NPC55615
Intermediate Similarity	0.726	NPC474610
Intermediate Similarity	0.726	NPC160727
Intermediate Similarity	0.726	NPC327735
Intermediate Similarity	0.726	NPC471630
Intermediate Similarity	0.7259	NPC283616
Intermediate Similarity	0.7259	NPC254233
Intermediate Similarity	0.7255	NPC470359
Intermediate Similarity	0.7255	NPC471852
Intermediate Similarity	0.7248	NPC184053
Intermediate Similarity	0.7248	NPC186033
Intermediate Similarity	0.7248	NPC469564
Intermediate Similarity	0.7246	NPC325301
Intermediate Similarity	0.7246	NPC327070
Intermediate Similarity	0.7241	NPC16485
Intermediate Similarity	0.7241	NPC180716
Intermediate Similarity	0.7241	NPC213173
Intermediate Similarity	0.7241	NPC224475
Intermediate Similarity	0.7239	NPC290470
Intermediate Similarity	0.7239	NPC154256
Intermediate Similarity	0.7237	NPC58752
Intermediate Similarity	0.7234	NPC319422
Intermediate Similarity	0.7234	NPC477214
Intermediate Similarity	0.7234	NPC477211
Intermediate Similarity	0.7234	NPC477212
Intermediate Similarity	0.7233	NPC21046
Intermediate Similarity	0.723	NPC473049
Intermediate Similarity	0.723	NPC472794
Intermediate Similarity	0.723	NPC476191
Intermediate Similarity	0.7226	NPC129176
Intermediate Similarity	0.7222	NPC251549
Intermediate Similarity	0.7222	NPC474635
Intermediate Similarity	0.7219	NPC475813
Intermediate Similarity	0.7219	NPC274085

Drug Structure

NPD7985 OpenBabel08211712032D 42 43 0 0 1 0 0 0 0 0999 V2000 -9.7488 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9736 -1.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -1.9836 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 1.7321 1.0000 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 -0.7355 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3346 -1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3005 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6275 -2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -0.3105 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 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 -0.7588 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 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0076 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6616 -2.0529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7638 -1.2765 0.0000 C 0 0 2 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 1.7321 0.0000 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 0.8660 -1.5000 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 4.3301 -1.5000 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 0.8660 -0.5000 0.0000 C 0 0 0 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 10.3923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 35 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 39 1 0 0 0 0 25 3 1 6 0 0 0 26 4 1 6 0 0 0 27 28 1 0 0 0 0 27 33 2 0 0 0 0 28 34 2 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 37 2 0 0 0 0 31 39 1 0 0 0 0 32 38 2 0 0 0 0 32 40 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 8 1 6 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003552
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	574.42
ALogP	3.2041
MLogP	4.65
XLogP	10.66
HDA	4
HBD	1
Rotatable Bonds	29
TPSA	82.06
RO5 Violation	2