NPASS drugs

Drug Information

Drug ID:	NPD7644
Drug Name:	Tocopherol Acetate
Molecular Formula:	C31H52O3
Canonical SMILES:	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCC[C@@H](CCCC(C)C)C
Standard InCHI:	InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1
Standard InCHIKey:	ZAKOWWREFLAJOT-CEFNRUSXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7644

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	242
0.1-0.2	1295
0.2-0.3	2516
0.3-0.4	8096
0.4-0.5	6124
0.5-0.6	7891
0.6-0.7	4362
0.7-0.8	335
0.8-0.85	15
0.85-0.9	8
0.9-0.95	5
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	1.0	NPC238075
High Similarity	0.9237	NPC279118
High Similarity	0.9083	NPC156298
High Similarity	0.9035	NPC242580
High Similarity	0.9035	NPC236070
High Similarity	0.9035	NPC126759
High Similarity	0.876	NPC320847
High Similarity	0.8718	NPC139047
High Similarity	0.8689	NPC128321
High Similarity	0.8667	NPC473464
High Similarity	0.8667	NPC476332
High Similarity	0.8583	NPC168707
High Similarity	0.8583	NPC48623
High Similarity	0.85	NPC45663
Intermediate Similarity	0.84	NPC81261
Intermediate Similarity	0.8374	NPC474237
Intermediate Similarity	0.8362	NPC280760
Intermediate Similarity	0.8254	NPC176590
Intermediate Similarity	0.8197	NPC212559
Intermediate Similarity	0.8167	NPC238176
Intermediate Similarity	0.8167	NPC187993
Intermediate Similarity	0.813	NPC475839
Intermediate Similarity	0.8125	NPC249425
Intermediate Similarity	0.8083	NPC69539
Intermediate Similarity	0.808	NPC61685
Intermediate Similarity	0.8065	NPC302211
Intermediate Similarity	0.8049	NPC322569
Intermediate Similarity	0.803	NPC265515
Intermediate Similarity	0.8	NPC283169
Intermediate Similarity	0.7967	NPC474131
Intermediate Similarity	0.7886	NPC51341
Intermediate Similarity	0.7886	NPC98748
Intermediate Similarity	0.7886	NPC32152
Intermediate Similarity	0.7874	NPC170749
Intermediate Similarity	0.7846	NPC474617
Intermediate Similarity	0.7845	NPC30416
Intermediate Similarity	0.7823	NPC232295
Intermediate Similarity	0.7815	NPC470723
Intermediate Similarity	0.7795	NPC276962
Intermediate Similarity	0.7795	NPC190086
Intermediate Similarity	0.7795	NPC248557
Intermediate Similarity	0.7778	NPC265335
Intermediate Similarity	0.7769	NPC87563
Intermediate Similarity	0.7752	NPC142087
Intermediate Similarity	0.7752	NPC95034
Intermediate Similarity	0.7742	NPC471449
Intermediate Similarity	0.7721	NPC79372
Intermediate Similarity	0.7717	NPC248786
Intermediate Similarity	0.771	NPC196621
Intermediate Similarity	0.7705	NPC473718
Intermediate Similarity	0.7692	NPC47288
Intermediate Similarity	0.768	NPC14177
Intermediate Similarity	0.7674	NPC329272
Intermediate Similarity	0.7656	NPC147896
Intermediate Similarity	0.7652	NPC258073
Intermediate Similarity	0.7638	NPC204535
Intermediate Similarity	0.7638	NPC46586
Intermediate Similarity	0.763	NPC115861
Intermediate Similarity	0.7619	NPC129176
Intermediate Similarity	0.7612	NPC27394
Intermediate Similarity	0.7594	NPC27578
Intermediate Similarity	0.7594	NPC289624
Intermediate Similarity	0.7591	NPC476191
Intermediate Similarity	0.7581	NPC263754
Intermediate Similarity	0.7581	NPC183154
Intermediate Similarity	0.7578	NPC474130
Intermediate Similarity	0.7576	NPC475880
Intermediate Similarity	0.7576	NPC475102
Intermediate Similarity	0.7574	NPC471542
Intermediate Similarity	0.7557	NPC474636
Intermediate Similarity	0.7519	NPC474200
Intermediate Similarity	0.7519	NPC474246
Intermediate Similarity	0.7519	NPC474143
Intermediate Similarity	0.7519	NPC153019
Intermediate Similarity	0.7518	NPC471608
Intermediate Similarity	0.7518	NPC475872
Intermediate Similarity	0.75	NPC474599
Intermediate Similarity	0.75	NPC206028
Intermediate Similarity	0.75	NPC188997
Intermediate Similarity	0.75	NPC312105
Intermediate Similarity	0.75	NPC59654
Intermediate Similarity	0.75	NPC271832
Intermediate Similarity	0.75	NPC474610
Intermediate Similarity	0.7465	NPC211565
Intermediate Similarity	0.7463	NPC317601
Intermediate Similarity	0.7463	NPC329427
Intermediate Similarity	0.7459	NPC474920
Intermediate Similarity	0.7445	NPC474540
Intermediate Similarity	0.7445	NPC476171
Intermediate Similarity	0.7445	NPC474521
Intermediate Similarity	0.7445	NPC474530
Intermediate Similarity	0.7444	NPC325003
Intermediate Similarity	0.7444	NPC11089
Intermediate Similarity	0.7442	NPC261992
Intermediate Similarity	0.744	NPC471498
Intermediate Similarity	0.744	NPC471503
Intermediate Similarity	0.744	NPC25648
Intermediate Similarity	0.7436	NPC24327
Intermediate Similarity	0.7436	NPC12870
Intermediate Similarity	0.7424	NPC474616
Intermediate Similarity	0.741	NPC472523
Intermediate Similarity	0.7407	NPC472522
Intermediate Similarity	0.7407	NPC472524
Intermediate Similarity	0.7407	NPC211352
Intermediate Similarity	0.7405	NPC101894
Intermediate Similarity	0.7405	NPC474632
Intermediate Similarity	0.7405	NPC163248
Intermediate Similarity	0.7388	NPC160623
Intermediate Similarity	0.7385	NPC75432
Intermediate Similarity	0.7381	NPC283616
Intermediate Similarity	0.7377	NPC469912
Intermediate Similarity	0.7368	NPC16577
Intermediate Similarity	0.736	NPC163398
Intermediate Similarity	0.7353	NPC147030
Intermediate Similarity	0.7353	NPC71372
Intermediate Similarity	0.7348	NPC289316
Intermediate Similarity	0.7348	NPC473993
Intermediate Similarity	0.7348	NPC474821
Intermediate Similarity	0.7348	NPC474670
Intermediate Similarity	0.7344	NPC100108
Intermediate Similarity	0.7344	NPC277798
Intermediate Similarity	0.7343	NPC169682
Intermediate Similarity	0.7343	NPC60389
Intermediate Similarity	0.7338	NPC76312
Intermediate Similarity	0.7333	NPC474635
Intermediate Similarity	0.7328	NPC252962
Intermediate Similarity	0.7328	NPC471827
Intermediate Similarity	0.7328	NPC471828
Intermediate Similarity	0.7328	NPC470726
Intermediate Similarity	0.7324	NPC292256
Intermediate Similarity	0.7323	NPC234956
Intermediate Similarity	0.7319	NPC105493
Intermediate Similarity	0.7317	NPC98372
Intermediate Similarity	0.7313	NPC196193
Intermediate Similarity	0.7313	NPC470725
Intermediate Similarity	0.7308	NPC470887
Intermediate Similarity	0.7308	NPC96940
Intermediate Similarity	0.7299	NPC281169
Intermediate Similarity	0.7299	NPC472521
Intermediate Similarity	0.7299	NPC291119
Intermediate Similarity	0.7299	NPC252095
Intermediate Similarity	0.7295	NPC473809
Intermediate Similarity	0.7293	NPC139595
Intermediate Similarity	0.7293	NPC60704
Intermediate Similarity	0.7293	NPC293642
Intermediate Similarity	0.7293	NPC223912
Intermediate Similarity	0.7292	NPC159697
Intermediate Similarity	0.7292	NPC117788
Intermediate Similarity	0.7292	NPC303013
Intermediate Similarity	0.7292	NPC474795
Intermediate Similarity	0.7292	NPC474940
Intermediate Similarity	0.7292	NPC291326
Intermediate Similarity	0.7292	NPC290902
Intermediate Similarity	0.7292	NPC474856
Intermediate Similarity	0.7292	NPC474834
Intermediate Similarity	0.7292	NPC130959
Intermediate Similarity	0.7273	NPC470724
Intermediate Similarity	0.7273	NPC471826
Intermediate Similarity	0.7273	NPC475896
Intermediate Similarity	0.7266	NPC270256
Intermediate Similarity	0.7266	NPC473290
Intermediate Similarity	0.7266	NPC471504
Intermediate Similarity	0.726	NPC477676
Intermediate Similarity	0.7254	NPC36732
Intermediate Similarity	0.7252	NPC291899
Intermediate Similarity	0.7252	NPC111088
Intermediate Similarity	0.7252	NPC111347
Intermediate Similarity	0.7246	NPC194847
Intermediate Similarity	0.7246	NPC21797
Intermediate Similarity	0.7241	NPC181452
Intermediate Similarity	0.7241	NPC474893
Intermediate Similarity	0.7241	NPC220006
Intermediate Similarity	0.7241	NPC475940
Intermediate Similarity	0.7239	NPC222108
Intermediate Similarity	0.7239	NPC472796
Intermediate Similarity	0.7239	NPC472795
Intermediate Similarity	0.7239	NPC472797
Intermediate Similarity	0.7239	NPC96719
Intermediate Similarity	0.7236	NPC233238
Intermediate Similarity	0.7231	NPC150214
Intermediate Similarity	0.7231	NPC152946
Intermediate Similarity	0.7226	NPC477210
Intermediate Similarity	0.7226	NPC213122
Intermediate Similarity	0.7218	NPC473134
Intermediate Similarity	0.7218	NPC186889
Intermediate Similarity	0.7214	NPC472794
Intermediate Similarity	0.7214	NPC473049
Intermediate Similarity	0.7211	NPC477673
Intermediate Similarity	0.7211	NPC476452
Intermediate Similarity	0.7211	NPC477672
Intermediate Similarity	0.7209	NPC96423
Intermediate Similarity	0.7206	NPC472798
Intermediate Similarity	0.7206	NPC118253
Intermediate Similarity	0.7206	NPC312560
Intermediate Similarity	0.7206	NPC85595
Intermediate Similarity	0.7203	NPC307425
Intermediate Similarity	0.7197	NPC232387
Intermediate Similarity	0.7185	NPC470727
Intermediate Similarity	0.7185	NPC473048
Intermediate Similarity	0.7183	NPC329493

Drug Structure

NPD7644 OpenBabel08211712022D 34 35 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 5.1962 -2.0000 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 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 -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 4.3301 -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 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 4.3301 -0.5000 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 1 21 1 0 0 0 0 2 21 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 31 1 0 0 0 0 20 31 1 0 0 0 0 22 3 1 6 0 0 0 23 4 1 6 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 25 30 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 30 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 9 1 6 0 0 0 31 34 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	472.39
ALogP	3.6726
MLogP	4.54
XLogP	11.678
HDA	1
HBD	0
Rotatable Bonds	23
TPSA	35.53
RO5 Violation	2