NPASS drugs

Drug Information

Drug ID:	NPD7843
Drug Name:	Nonoxynol 9
Molecular Formula:	C33H60O10
Canonical SMILES:	CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO
Standard InCHI:	InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3
Standard InCHIKey:	FBWNMEQMRUMQSO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7843

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	193
0.1-0.2	934
0.2-0.3	2354
0.3-0.4	7635
0.4-0.5	6156
0.5-0.6	3915
0.6-0.7	7367
0.7-0.8	2198
0.8-0.85	126
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	0.9143	NPC470393
High Similarity	0.9048	NPC108875
High Similarity	0.9048	NPC38079
High Similarity	0.8952	NPC192596
High Similarity	0.8899	NPC46844
High Similarity	0.8857	NPC51633
High Similarity	0.8696	NPC163036
High Similarity	0.8667	NPC100870
High Similarity	0.8636	NPC474272
High Similarity	0.8624	NPC194034
High Similarity	0.8571	NPC115379
High Similarity	0.8571	NPC165646
Intermediate Similarity	0.8491	NPC471576
Intermediate Similarity	0.8482	NPC55300
Intermediate Similarity	0.8455	NPC251306
Intermediate Similarity	0.844	NPC473855
Intermediate Similarity	0.844	NPC8302
Intermediate Similarity	0.8403	NPC71090
Intermediate Similarity	0.8393	NPC137685
Intermediate Similarity	0.8376	NPC24474
Intermediate Similarity	0.8376	NPC474320
Intermediate Similarity	0.8376	NPC311595
Intermediate Similarity	0.8364	NPC113457
Intermediate Similarity	0.8362	NPC164386
Intermediate Similarity	0.8333	NPC301735
Intermediate Similarity	0.8319	NPC127389
Intermediate Similarity	0.8319	NPC290451
Intermediate Similarity	0.8291	NPC474214
Intermediate Similarity	0.8291	NPC101503
Intermediate Similarity	0.8291	NPC474040
Intermediate Similarity	0.8288	NPC258171
Intermediate Similarity	0.8269	NPC321956
Intermediate Similarity	0.8264	NPC114901
Intermediate Similarity	0.8264	NPC109822
Intermediate Similarity	0.8264	NPC94276
Intermediate Similarity	0.8264	NPC293701
Intermediate Similarity	0.8264	NPC48990
Intermediate Similarity	0.8257	NPC305205
Intermediate Similarity	0.8235	NPC207613
Intermediate Similarity	0.8235	NPC469412
Intermediate Similarity	0.8235	NPC198734
Intermediate Similarity	0.8224	NPC470161
Intermediate Similarity	0.8197	NPC194519
Intermediate Similarity	0.8182	NPC474130
Intermediate Similarity	0.8182	NPC283546
Intermediate Similarity	0.8173	NPC71853
Intermediate Similarity	0.8173	NPC318429
Intermediate Similarity	0.8167	NPC312675
Intermediate Similarity	0.8167	NPC184651
Intermediate Similarity	0.8167	NPC470212
Intermediate Similarity	0.8167	NPC262156
Intermediate Similarity	0.8167	NPC473853
Intermediate Similarity	0.8167	NPC343720
Intermediate Similarity	0.8167	NPC113865
Intermediate Similarity	0.8167	NPC54872
Intermediate Similarity	0.8167	NPC324571
Intermediate Similarity	0.8151	NPC469708
Intermediate Similarity	0.8151	NPC60589
Intermediate Similarity	0.8136	NPC470626
Intermediate Similarity	0.813	NPC58607
Intermediate Similarity	0.813	NPC178284
Intermediate Similarity	0.813	NPC191037
Intermediate Similarity	0.8125	NPC93783
Intermediate Similarity	0.8125	NPC151530
Intermediate Similarity	0.8125	NPC227894
Intermediate Similarity	0.8125	NPC157473
Intermediate Similarity	0.812	NPC81067
Intermediate Similarity	0.812	NPC9341
Intermediate Similarity	0.8115	NPC287429
Intermediate Similarity	0.8113	NPC471581
Intermediate Similarity	0.8103	NPC235250
Intermediate Similarity	0.8103	NPC161696
Intermediate Similarity	0.8099	NPC46586
Intermediate Similarity	0.8099	NPC85488
Intermediate Similarity	0.8099	NPC204535
Intermediate Similarity	0.8099	NPC476142
Intermediate Similarity	0.8095	NPC469625
Intermediate Similarity	0.8095	NPC469613
Intermediate Similarity	0.8095	NPC30043
Intermediate Similarity	0.8083	NPC199023
Intermediate Similarity	0.8083	NPC269242
Intermediate Similarity	0.8077	NPC99886
Intermediate Similarity	0.8077	NPC8002
Intermediate Similarity	0.8077	NPC259134
Intermediate Similarity	0.8077	NPC177844
Intermediate Similarity	0.807	NPC25067
Intermediate Similarity	0.807	NPC88868
Intermediate Similarity	0.807	NPC231251
Intermediate Similarity	0.8067	NPC135961
Intermediate Similarity	0.8065	NPC319625
Intermediate Similarity	0.8065	NPC147821
Intermediate Similarity	0.8065	NPC474119
Intermediate Similarity	0.8065	NPC41706
Intermediate Similarity	0.8065	NPC118787
Intermediate Similarity	0.8065	NPC183181
Intermediate Similarity	0.8065	NPC163332
Intermediate Similarity	0.8065	NPC111247
Intermediate Similarity	0.8065	NPC292056
Intermediate Similarity	0.8065	NPC473993
Intermediate Similarity	0.8056	NPC95755
Intermediate Similarity	0.8053	NPC201959
Intermediate Similarity	0.8053	NPC75440
Intermediate Similarity	0.8053	NPC291837
Intermediate Similarity	0.8051	NPC293619
Intermediate Similarity	0.8051	NPC86947
Intermediate Similarity	0.8036	NPC135464
Intermediate Similarity	0.8036	NPC92623
Intermediate Similarity	0.8036	NPC326801
Intermediate Similarity	0.8036	NPC176971
Intermediate Similarity	0.8033	NPC280704
Intermediate Similarity	0.8033	NPC471693
Intermediate Similarity	0.8033	NPC317769
Intermediate Similarity	0.8033	NPC31344
Intermediate Similarity	0.8018	NPC292792
Intermediate Similarity	0.8017	NPC476343
Intermediate Similarity	0.8017	NPC165106
Intermediate Similarity	0.8017	NPC470804
Intermediate Similarity	0.8016	NPC472024
Intermediate Similarity	0.8016	NPC469614
Intermediate Similarity	0.8016	NPC469612
Intermediate Similarity	0.8016	NPC80600
Intermediate Similarity	0.8	NPC156840
Intermediate Similarity	0.8	NPC165133
Intermediate Similarity	0.8	NPC242885
Intermediate Similarity	0.8	NPC139617
Intermediate Similarity	0.8	NPC78918
Intermediate Similarity	0.8	NPC227217
Intermediate Similarity	0.8	NPC117780
Intermediate Similarity	0.8	NPC56214
Intermediate Similarity	0.8	NPC87224
Intermediate Similarity	0.8	NPC8547
Intermediate Similarity	0.8	NPC257124
Intermediate Similarity	0.8	NPC300166
Intermediate Similarity	0.8	NPC307425
Intermediate Similarity	0.8	NPC222572
Intermediate Similarity	0.8	NPC232316
Intermediate Similarity	0.8	NPC173746
Intermediate Similarity	0.8	NPC95614
Intermediate Similarity	0.7984	NPC17837
Intermediate Similarity	0.7984	NPC304630
Intermediate Similarity	0.7983	NPC329980
Intermediate Similarity	0.7983	NPC255675
Intermediate Similarity	0.7967	NPC146886
Intermediate Similarity	0.7967	NPC20443
Intermediate Similarity	0.7967	NPC60517
Intermediate Similarity	0.7966	NPC473556
Intermediate Similarity	0.7966	NPC290470
Intermediate Similarity	0.7966	NPC221049
Intermediate Similarity	0.7966	NPC301651
Intermediate Similarity	0.7966	NPC154256
Intermediate Similarity	0.7953	NPC103799
Intermediate Similarity	0.7951	NPC188997
Intermediate Similarity	0.7946	NPC473393
Intermediate Similarity	0.7946	NPC233396
Intermediate Similarity	0.7946	NPC154899
Intermediate Similarity	0.7946	NPC128730
Intermediate Similarity	0.7939	NPC260842
Intermediate Similarity	0.7937	NPC190629
Intermediate Similarity	0.7937	NPC270849
Intermediate Similarity	0.7937	NPC210623
Intermediate Similarity	0.7937	NPC273295
Intermediate Similarity	0.7937	NPC26653
Intermediate Similarity	0.7937	NPC470258
Intermediate Similarity	0.7937	NPC226788
Intermediate Similarity	0.7937	NPC285339
Intermediate Similarity	0.7937	NPC222004
Intermediate Similarity	0.7937	NPC3439
Intermediate Similarity	0.7937	NPC202582
Intermediate Similarity	0.7937	NPC83062
Intermediate Similarity	0.7937	NPC5851
Intermediate Similarity	0.7937	NPC218856
Intermediate Similarity	0.7937	NPC86030
Intermediate Similarity	0.7934	NPC473875
Intermediate Similarity	0.7923	NPC77861
Intermediate Similarity	0.7917	NPC320987
Intermediate Similarity	0.7917	NPC59561
Intermediate Similarity	0.7917	NPC32152
Intermediate Similarity	0.7917	NPC310338
Intermediate Similarity	0.7917	NPC181969
Intermediate Similarity	0.7917	NPC281298
Intermediate Similarity	0.7917	NPC172253
Intermediate Similarity	0.7917	NPC37858
Intermediate Similarity	0.7909	NPC107101
Intermediate Similarity	0.7907	NPC184269
Intermediate Similarity	0.7907	NPC476411
Intermediate Similarity	0.7907	NPC187194
Intermediate Similarity	0.7903	NPC207179
Intermediate Similarity	0.7903	NPC320242
Intermediate Similarity	0.7903	NPC167571
Intermediate Similarity	0.7903	NPC148627
Intermediate Similarity	0.7903	NPC278552
Intermediate Similarity	0.7891	NPC184447
Intermediate Similarity	0.7891	NPC160991
Intermediate Similarity	0.7891	NPC16208
Intermediate Similarity	0.7891	NPC470752
Intermediate Similarity	0.7891	NPC35932
Intermediate Similarity	0.7891	NPC7903
Intermediate Similarity	0.7886	NPC261992
Intermediate Similarity	0.7886	NPC474160
Intermediate Similarity	0.7886	NPC76465

Drug Structure

NPD7843 OpenBabel08211712032D 44 44 0 0 0 0 0 0 0 0999 V2000 -8.6603 0.0000 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 -7.7942 -1.5000 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 -5.1962 -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 -3.4641 -1.0000 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 -1.7321 0.0000 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 0.5000 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 23.3827 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5167 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7846 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9186 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3205 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 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 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 1.7321 -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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6506 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0526 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4545 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1147 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 32 2 0 0 0 0 11 13 2 0 0 0 0 11 32 1 0 0 0 0 12 33 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 29 1 0 0 0 0 28 41 1 0 0 0 0 29 42 1 0 0 0 0 30 31 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006747
DrugBank	DB06804
ChEMBL	CHEMBL1410
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	53775
CAS Number	26027-38-3

Drug Properties

Molecular Weight	616.42
ALogP	-3.5407
MLogP	3.99
XLogP	5.209
HDA	9
HBD	1
Rotatable Bonds	37
TPSA	103.3
RO5 Violation	2