NPASS drugs

Drug Information

Drug ID:	NPD8651
Drug Name:	Tyloxapol
Molecular Formula:	C51H80O6
Canonical SMILES:	OCCOc1c(Cc2cc(ccc2OCCO)C(CC(C)(C)C)(C)C)cc(cc1Cc1cc(cc(c1OCCO)C)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C
Standard InCHI:	InChI=1S/C51H80O6/c1-35-25-41(50(13,14)33-47(5,6)7)29-37(44(35)56-23-20-53)27-39-31-42(51(15,16)34-48(8,9)10)30-38(45(39)57-24-21-54)26-36-28-40(17-18-43(36)55-22-19-52)49(11,12)32-46(2,3)4/h17-18,25,28-31,52-54H,19-24,26-27,32-34H2,1-16H3
Standard InCHIKey:	UTFVNNPSMPINLE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8651

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	259
0.1-0.2	1039
0.2-0.3	2097
0.3-0.4	5768
0.4-0.5	7978
0.5-0.6	3464
0.6-0.7	8215
0.7-0.8	2051
0.8-0.85	19
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.8346	NPC184269
Intermediate Similarity	0.8258	NPC103799
Intermediate Similarity	0.8195	NPC18842
Intermediate Similarity	0.8134	NPC92805
Intermediate Similarity	0.813	NPC161696
Intermediate Similarity	0.8125	NPC150026
Intermediate Similarity	0.8106	NPC93962
Intermediate Similarity	0.8095	NPC163036
Intermediate Similarity	0.8077	NPC81641
Intermediate Similarity	0.8074	NPC117048
Intermediate Similarity	0.8074	NPC124085
Intermediate Similarity	0.806	NPC230219
Intermediate Similarity	0.803	NPC38664
Intermediate Similarity	0.803	NPC274717
Intermediate Similarity	0.803	NPC53986
Intermediate Similarity	0.8015	NPC79957
Intermediate Similarity	0.8015	NPC276212
Intermediate Similarity	0.8	NPC85435
Intermediate Similarity	0.8	NPC26394
Intermediate Similarity	0.7986	NPC35216
Intermediate Similarity	0.7984	NPC152946
Intermediate Similarity	0.7984	NPC71090
Intermediate Similarity	0.7971	NPC475836
Intermediate Similarity	0.7956	NPC54743
Intermediate Similarity	0.7956	NPC20829
Intermediate Similarity	0.7956	NPC262585
Intermediate Similarity	0.7956	NPC156502
Intermediate Similarity	0.7956	NPC209985
Intermediate Similarity	0.7956	NPC263367
Intermediate Similarity	0.7956	NPC177160
Intermediate Similarity	0.7956	NPC29799
Intermediate Similarity	0.7956	NPC18189
Intermediate Similarity	0.7956	NPC3049
Intermediate Similarity	0.7956	NPC477939
Intermediate Similarity	0.7956	NPC10737
Intermediate Similarity	0.7955	NPC186889
Intermediate Similarity	0.7955	NPC98745
Intermediate Similarity	0.7941	NPC16485
Intermediate Similarity	0.7941	NPC193026
Intermediate Similarity	0.7941	NPC187616
Intermediate Similarity	0.7941	NPC49603
Intermediate Similarity	0.7941	NPC478085
Intermediate Similarity	0.7939	NPC470726
Intermediate Similarity	0.7939	NPC17809
Intermediate Similarity	0.7939	NPC285040
Intermediate Similarity	0.7939	NPC188022
Intermediate Similarity	0.7939	NPC102540
Intermediate Similarity	0.7939	NPC103420
Intermediate Similarity	0.7923	NPC474130
Intermediate Similarity	0.7914	NPC221134
Intermediate Similarity	0.791	NPC143483
Intermediate Similarity	0.791	NPC196193
Intermediate Similarity	0.7899	NPC474687
Intermediate Similarity	0.7895	NPC222572
Intermediate Similarity	0.7895	NPC87224
Intermediate Similarity	0.7895	NPC472968
Intermediate Similarity	0.7887	NPC181615
Intermediate Similarity	0.7883	NPC93783
Intermediate Similarity	0.7879	NPC283049
Intermediate Similarity	0.7879	NPC230479
Intermediate Similarity	0.7879	NPC50315
Intermediate Similarity	0.7879	NPC26879
Intermediate Similarity	0.7868	NPC263064
Intermediate Similarity	0.7863	NPC246648
Intermediate Similarity	0.7863	NPC106914
Intermediate Similarity	0.7863	NPC94276
Intermediate Similarity	0.7863	NPC109822
Intermediate Similarity	0.7863	NPC134195
Intermediate Similarity	0.7863	NPC197351
Intermediate Similarity	0.7863	NPC86502
Intermediate Similarity	0.7852	NPC181497
Intermediate Similarity	0.7852	NPC150011
Intermediate Similarity	0.7852	NPC280653
Intermediate Similarity	0.7852	NPC268917
Intermediate Similarity	0.7852	NPC206224
Intermediate Similarity	0.7852	NPC244888
Intermediate Similarity	0.7852	NPC164804
Intermediate Similarity	0.7852	NPC68205
Intermediate Similarity	0.7852	NPC228369
Intermediate Similarity	0.7852	NPC118683
Intermediate Similarity	0.7852	NPC162801
Intermediate Similarity	0.7852	NPC300875
Intermediate Similarity	0.7852	NPC211413
Intermediate Similarity	0.7852	NPC118114
Intermediate Similarity	0.7852	NPC476166
Intermediate Similarity	0.7852	NPC164574
Intermediate Similarity	0.7852	NPC196765
Intermediate Similarity	0.7852	NPC271945
Intermediate Similarity	0.7852	NPC12875
Intermediate Similarity	0.7852	NPC129784
Intermediate Similarity	0.7852	NPC293203
Intermediate Similarity	0.7852	NPC236014
Intermediate Similarity	0.7852	NPC207892
Intermediate Similarity	0.7852	NPC17343
Intermediate Similarity	0.7852	NPC129106
Intermediate Similarity	0.7847	NPC473876
Intermediate Similarity	0.7846	NPC204535
Intermediate Similarity	0.7846	NPC46586
Intermediate Similarity	0.7842	NPC260741
Intermediate Similarity	0.7842	NPC70682
Intermediate Similarity	0.7836	NPC134360
Intermediate Similarity	0.7833	NPC470393
Intermediate Similarity	0.7826	NPC38099
Intermediate Similarity	0.7826	NPC470802
Intermediate Similarity	0.7826	NPC471522
Intermediate Similarity	0.7826	NPC68292
Intermediate Similarity	0.7826	NPC26954
Intermediate Similarity	0.7823	NPC115379
Intermediate Similarity	0.782	NPC471077
Intermediate Similarity	0.782	NPC21563
Intermediate Similarity	0.782	NPC469386
Intermediate Similarity	0.782	NPC473993
Intermediate Similarity	0.7817	NPC473845
Intermediate Similarity	0.7817	NPC471667
Intermediate Similarity	0.7817	NPC79429
Intermediate Similarity	0.7817	NPC217635
Intermediate Similarity	0.7812	NPC172253
Intermediate Similarity	0.7812	NPC59561
Intermediate Similarity	0.7808	NPC302915
Intermediate Similarity	0.7803	NPC207179
Intermediate Similarity	0.7803	NPC167571
Intermediate Similarity	0.7803	NPC278552
Intermediate Similarity	0.7803	NPC76119
Intermediate Similarity	0.7803	NPC4286
Intermediate Similarity	0.7803	NPC194519
Intermediate Similarity	0.7794	NPC13005
Intermediate Similarity	0.7786	NPC234568
Intermediate Similarity	0.7786	NPC76465
Intermediate Similarity	0.7786	NPC38761
Intermediate Similarity	0.7786	NPC198038
Intermediate Similarity	0.7786	NPC312881
Intermediate Similarity	0.7786	NPC474160
Intermediate Similarity	0.7778	NPC27187
Intermediate Similarity	0.7778	NPC11089
Intermediate Similarity	0.7778	NPC470225
Intermediate Similarity	0.7778	NPC249425
Intermediate Similarity	0.777	NPC153818
Intermediate Similarity	0.777	NPC470308
Intermediate Similarity	0.777	NPC470307
Intermediate Similarity	0.777	NPC155963
Intermediate Similarity	0.777	NPC232246
Intermediate Similarity	0.777	NPC477938
Intermediate Similarity	0.7762	NPC43508
Intermediate Similarity	0.7762	NPC476301
Intermediate Similarity	0.7761	NPC223912
Intermediate Similarity	0.7761	NPC471064
Intermediate Similarity	0.776	NPC141003
Intermediate Similarity	0.776	NPC35344
Intermediate Similarity	0.7755	NPC157783
Intermediate Similarity	0.7754	NPC473413
Intermediate Similarity	0.7754	NPC472525
Intermediate Similarity	0.7754	NPC61946
Intermediate Similarity	0.775	NPC38079
Intermediate Similarity	0.775	NPC108875
Intermediate Similarity	0.7746	NPC474104
Intermediate Similarity	0.7744	NPC470724
Intermediate Similarity	0.7744	NPC191037
Intermediate Similarity	0.7744	NPC178284
Intermediate Similarity	0.7744	NPC58607
Intermediate Similarity	0.774	NPC158784
Intermediate Similarity	0.7737	NPC77196
Intermediate Similarity	0.7737	NPC227719
Intermediate Similarity	0.7737	NPC475840
Intermediate Similarity	0.7737	NPC211352
Intermediate Similarity	0.773	NPC152771
Intermediate Similarity	0.773	NPC277331
Intermediate Similarity	0.773	NPC263261
Intermediate Similarity	0.773	NPC100482
Intermediate Similarity	0.773	NPC471414
Intermediate Similarity	0.773	NPC287286
Intermediate Similarity	0.773	NPC195357
Intermediate Similarity	0.773	NPC87725
Intermediate Similarity	0.7727	NPC293701
Intermediate Similarity	0.7727	NPC294156
Intermediate Similarity	0.7727	NPC48990
Intermediate Similarity	0.7727	NPC256015
Intermediate Similarity	0.7727	NPC114901
Intermediate Similarity	0.7717	NPC312105
Intermediate Similarity	0.7714	NPC32630
Intermediate Similarity	0.7714	NPC211110
Intermediate Similarity	0.7714	NPC279573
Intermediate Similarity	0.7714	NPC260842
Intermediate Similarity	0.7714	NPC151946
Intermediate Similarity	0.771	NPC100099
Intermediate Similarity	0.771	NPC36016
Intermediate Similarity	0.771	NPC476142
Intermediate Similarity	0.7708	NPC260397
Intermediate Similarity	0.7705	NPC194034
Intermediate Similarity	0.7705	NPC251306
Intermediate Similarity	0.7704	NPC5851
Intermediate Similarity	0.7704	NPC86030
Intermediate Similarity	0.7698	NPC162659
Intermediate Similarity	0.7698	NPC306441
Intermediate Similarity	0.7698	NPC224543
Intermediate Similarity	0.7698	NPC16435
Intermediate Similarity	0.7698	NPC248727
Intermediate Similarity	0.7698	NPC472800
Intermediate Similarity	0.7698	NPC270456
Intermediate Similarity	0.7698	NPC77861
Intermediate Similarity	0.7698	NPC265433

Drug Structure

NPD8651 OpenBabel08211713042D 60 62 0 0 0 0 0 0 0 0999 V2000 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 3.8660 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 6.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 3.8660 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 -2.2321 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.0000 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 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 -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 -1.5000 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 -0.0000 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 -2.5981 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 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 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 -2.5981 0.5000 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 -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 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 3.4641 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 -3.4641 -0.0000 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 0.0000 -0.0000 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 5.1962 3.0000 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 46 1 0 0 0 0 3 46 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 6 47 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 9 48 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 40 2 0 0 0 0 18 43 2 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 35 1 0 0 0 0 25 41 2 0 0 0 0 26 36 1 0 0 0 0 26 38 1 0 0 0 0 27 37 1 0 0 0 0 27 39 1 0 0 0 0 28 36 2 0 0 0 0 28 40 1 0 0 0 0 29 37 2 0 0 0 0 29 41 1 0 0 0 0 30 38 1 0 0 0 0 30 42 2 0 0 0 0 31 39 2 0 0 0 0 31 42 1 0 0 0 0 32 46 1 0 0 0 0 32 49 1 0 0 0 0 33 47 1 0 0 0 0 33 50 1 0 0 0 0 34 48 1 0 0 0 0 34 51 1 0 0 0 0 35 44 2 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 2 0 0 0 0 39 45 1 0 0 0 0 40 49 1 0 0 0 0 41 50 1 0 0 0 0 42 51 1 0 0 0 0 43 55 1 0 0 0 0 44 56 1 0 0 0 0 45 57 1 0 0 0 0 52 58 1 0 0 0 0 53 59 1 0 0 0 0 54 60 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000254
DrugBank	DB06439
ChEMBL	CHEMBL1201548
IUPHAR/BPS
PharmaGKB	PA164743726
KEGG Drug	D03261
PubChem CID
ChEBI
CAS Number	25301-02-4

Drug Properties

Molecular Weight	788.60
ALogP	9.8656
MLogP	6.41
XLogP	13.213
HDA	6
HBD	3
Rotatable Bonds	41
TPSA	88.38
RO5 Violation	2