NPASS drugs

Drug Information

Drug ID:	NPD7157
Drug Name:	Octoxynol 9
Molecular Formula:	C28H50O8
Canonical SMILES:	OCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C
Standard InCHI:	InChI=1S/C28H50O8/c1-27(2,3)24-28(4,5)25-6-8-26(9-7-25)36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29/h6-9,29H,10-24H2,1-5H3
Standard InCHIKey:	HNLXNOZHXNSSPN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7157

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	203
0.1-0.2	946
0.2-0.3	1975
0.3-0.4	5898
0.4-0.5	8113
0.5-0.6	3467
0.6-0.7	7854
0.7-0.8	2331
0.8-0.85	94
0.85-0.9	9
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
High Similarity	0.8889	NPC470393
High Similarity	0.8796	NPC38079
High Similarity	0.8796	NPC108875
High Similarity	0.8793	NPC163036
High Similarity	0.8704	NPC192596
High Similarity	0.8661	NPC46844
High Similarity	0.8611	NPC51633
High Similarity	0.8598	NPC471576
High Similarity	0.8509	NPC165646
Intermediate Similarity	0.8426	NPC100870
Intermediate Similarity	0.8421	NPC55300
Intermediate Similarity	0.8407	NPC474272
Intermediate Similarity	0.8393	NPC194034
Intermediate Similarity	0.839	NPC474040
Intermediate Similarity	0.8348	NPC115379
Intermediate Similarity	0.8347	NPC71090
Intermediate Similarity	0.8333	NPC137685
Intermediate Similarity	0.8319	NPC311595
Intermediate Similarity	0.8319	NPC24474
Intermediate Similarity	0.8319	NPC474320
Intermediate Similarity	0.8305	NPC164386
Intermediate Similarity	0.8264	NPC290451
Intermediate Similarity	0.8264	NPC127389
Intermediate Similarity	0.8235	NPC474214
Intermediate Similarity	0.823	NPC258171
Intermediate Similarity	0.823	NPC251306
Intermediate Similarity	0.8224	NPC471581
Intermediate Similarity	0.822	NPC81067
Intermediate Similarity	0.822	NPC9341
Intermediate Similarity	0.8214	NPC473855
Intermediate Similarity	0.8214	NPC8302
Intermediate Similarity	0.8211	NPC48990
Intermediate Similarity	0.8211	NPC114901
Intermediate Similarity	0.8211	NPC94276
Intermediate Similarity	0.8211	NPC109822
Intermediate Similarity	0.8211	NPC293701
Intermediate Similarity	0.8197	NPC85488
Intermediate Similarity	0.8182	NPC207613
Intermediate Similarity	0.8165	NPC470161
Intermediate Similarity	0.8158	NPC201959
Intermediate Similarity	0.8145	NPC194519
Intermediate Similarity	0.8142	NPC113457
Intermediate Similarity	0.813	NPC317769
Intermediate Similarity	0.813	NPC31344
Intermediate Similarity	0.813	NPC280704
Intermediate Similarity	0.813	NPC474130
Intermediate Similarity	0.812	NPC165106
Intermediate Similarity	0.812	NPC301735
Intermediate Similarity	0.8115	NPC312675
Intermediate Similarity	0.8115	NPC343720
Intermediate Similarity	0.8115	NPC470212
Intermediate Similarity	0.8115	NPC473853
Intermediate Similarity	0.8115	NPC262156
Intermediate Similarity	0.8115	NPC113865
Intermediate Similarity	0.8115	NPC324571
Intermediate Similarity	0.8115	NPC184651
Intermediate Similarity	0.8115	NPC54872
Intermediate Similarity	0.8108	NPC300166
Intermediate Similarity	0.8099	NPC242885
Intermediate Similarity	0.8099	NPC56214
Intermediate Similarity	0.8099	NPC95614
Intermediate Similarity	0.8099	NPC227217
Intermediate Similarity	0.8099	NPC232316
Intermediate Similarity	0.8099	NPC117780
Intermediate Similarity	0.8099	NPC165133
Intermediate Similarity	0.8083	NPC329980
Intermediate Similarity	0.8083	NPC470626
Intermediate Similarity	0.8083	NPC101503
Intermediate Similarity	0.808	NPC178284
Intermediate Similarity	0.808	NPC191037
Intermediate Similarity	0.808	NPC58607
Intermediate Similarity	0.8077	NPC93783
Intermediate Similarity	0.807	NPC227894
Intermediate Similarity	0.8053	NPC473393
Intermediate Similarity	0.8049	NPC188997
Intermediate Similarity	0.8049	NPC46586
Intermediate Similarity	0.8049	NPC204535
Intermediate Similarity	0.8047	NPC469613
Intermediate Similarity	0.8047	NPC469625
Intermediate Similarity	0.8047	NPC30043
Intermediate Similarity	0.8037	NPC321956
Intermediate Similarity	0.8036	NPC305205
Intermediate Similarity	0.8033	NPC199023
Intermediate Similarity	0.8033	NPC469412
Intermediate Similarity	0.8033	NPC198734
Intermediate Similarity	0.8017	NPC135961
Intermediate Similarity	0.8017	NPC310338
Intermediate Similarity	0.8017	NPC281298
Intermediate Similarity	0.8016	NPC163332
Intermediate Similarity	0.8016	NPC292056
Intermediate Similarity	0.8016	NPC111247
Intermediate Similarity	0.8016	NPC41706
Intermediate Similarity	0.8016	NPC319625
Intermediate Similarity	0.8016	NPC473993
Intermediate Similarity	0.8016	NPC147821
Intermediate Similarity	0.8016	NPC474119
Intermediate Similarity	0.8016	NPC183181
Intermediate Similarity	0.8016	NPC118787
Intermediate Similarity	0.8015	NPC77861
Intermediate Similarity	0.8	NPC86947
Intermediate Similarity	0.8	NPC293619
Intermediate Similarity	0.8	NPC148627
Intermediate Similarity	0.8	NPC75440
Intermediate Similarity	0.7984	NPC261992
Intermediate Similarity	0.7984	NPC471693
Intermediate Similarity	0.7983	NPC473264
Intermediate Similarity	0.7983	NPC47194
Intermediate Similarity	0.7983	NPC475815
Intermediate Similarity	0.7969	NPC472024
Intermediate Similarity	0.7969	NPC80600
Intermediate Similarity	0.7969	NPC469614
Intermediate Similarity	0.7969	NPC469612
Intermediate Similarity	0.7967	NPC476343
Intermediate Similarity	0.7967	NPC470804
Intermediate Similarity	0.7967	NPC38996
Intermediate Similarity	0.7967	NPC160380
Intermediate Similarity	0.7966	NPC35344
Intermediate Similarity	0.7966	NPC141003
Intermediate Similarity	0.7965	NPC283546
Intermediate Similarity	0.7965	NPC292792
Intermediate Similarity	0.7953	NPC470084
Intermediate Similarity	0.7951	NPC469708
Intermediate Similarity	0.7951	NPC60589
Intermediate Similarity	0.7949	NPC257124
Intermediate Similarity	0.7949	NPC8547
Intermediate Similarity	0.7949	NPC173746
Intermediate Similarity	0.7949	NPC78918
Intermediate Similarity	0.7949	NPC139617
Intermediate Similarity	0.7949	NPC156840
Intermediate Similarity	0.7949	NPC275627
Intermediate Similarity	0.7946	NPC471578
Intermediate Similarity	0.7946	NPC101025
Intermediate Similarity	0.7944	NPC71853
Intermediate Similarity	0.7944	NPC318429
Intermediate Similarity	0.7937	NPC206882
Intermediate Similarity	0.7937	NPC304630
Intermediate Similarity	0.7937	NPC17837
Intermediate Similarity	0.7934	NPC255675
Intermediate Similarity	0.792	NPC146886
Intermediate Similarity	0.792	NPC287429
Intermediate Similarity	0.792	NPC60517
Intermediate Similarity	0.792	NPC20443
Intermediate Similarity	0.7917	NPC221049
Intermediate Similarity	0.7917	NPC154256
Intermediate Similarity	0.7917	NPC290470
Intermediate Similarity	0.7913	NPC157473
Intermediate Similarity	0.7913	NPC151530
Intermediate Similarity	0.7907	NPC103799
Intermediate Similarity	0.7903	NPC152946
Intermediate Similarity	0.7903	NPC476142
Intermediate Similarity	0.7903	NPC150026
Intermediate Similarity	0.7899	NPC235250
Intermediate Similarity	0.7899	NPC161696
Intermediate Similarity	0.7895	NPC260842
Intermediate Similarity	0.7891	NPC218856
Intermediate Similarity	0.7891	NPC470258
Intermediate Similarity	0.7891	NPC86030
Intermediate Similarity	0.7891	NPC270849
Intermediate Similarity	0.7891	NPC285339
Intermediate Similarity	0.7891	NPC475875
Intermediate Similarity	0.7891	NPC190629
Intermediate Similarity	0.7891	NPC226788
Intermediate Similarity	0.7891	NPC26653
Intermediate Similarity	0.7891	NPC222004
Intermediate Similarity	0.7891	NPC5851
Intermediate Similarity	0.7891	NPC202582
Intermediate Similarity	0.7891	NPC3439
Intermediate Similarity	0.7891	NPC210623
Intermediate Similarity	0.7891	NPC273295
Intermediate Similarity	0.7886	NPC269242
Intermediate Similarity	0.7886	NPC473875
Intermediate Similarity	0.7874	NPC5428
Intermediate Similarity	0.7874	NPC118533
Intermediate Similarity	0.7874	NPC165045
Intermediate Similarity	0.7869	NPC320987
Intermediate Similarity	0.7869	NPC37858
Intermediate Similarity	0.7869	NPC181969
Intermediate Similarity	0.7869	NPC471449
Intermediate Similarity	0.7869	NPC32152
Intermediate Similarity	0.7863	NPC88868
Intermediate Similarity	0.7863	NPC187194
Intermediate Similarity	0.7863	NPC476411
Intermediate Similarity	0.7863	NPC478085
Intermediate Similarity	0.7863	NPC25067
Intermediate Similarity	0.7863	NPC231251
Intermediate Similarity	0.7863	NPC184269
Intermediate Similarity	0.7857	NPC81641
Intermediate Similarity	0.785	NPC177844
Intermediate Similarity	0.785	NPC259134
Intermediate Similarity	0.785	NPC8002
Intermediate Similarity	0.785	NPC99886
Intermediate Similarity	0.7846	NPC230219
Intermediate Similarity	0.7846	NPC470752
Intermediate Similarity	0.7846	NPC7903
Intermediate Similarity	0.7846	NPC35932
Intermediate Similarity	0.7846	NPC160991
Intermediate Similarity	0.7846	NPC18842
Intermediate Similarity	0.7846	NPC16208
Intermediate Similarity	0.7846	NPC184447
Intermediate Similarity	0.7845	NPC291837

Drug Structure

NPD7157 OpenBabel08211711362D 37 37 0 0 0 0 0 0 0 0999 V2000 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 3.0000 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 0.5000 3.8660 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 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 17.3205 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4545 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 0.8660 -1.5000 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 -0.0000 2.0000 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 -1.7321 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 18.1865 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.0000 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 5.1962 -1.0000 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 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0526 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 25 2 0 0 0 0 7 9 2 0 0 0 0 7 25 1 0 0 0 0 8 26 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 36 1 0 0 0 0 29 37 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	514.35
ALogP	1.55
MLogP	3.66
XLogP	4.972
HDA	7
HBD	1
Rotatable Bonds	30
TPSA	84.84
RO5 Violation	1