NPASS drugs

Drug Information

Drug ID:	NPD7536
Drug Name:	Polidocanol
Molecular Formula:	C30H62O10
Canonical SMILES:	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Standard InCHI:	InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3
Standard InCHIKey:	ONJQDTZCDSESIW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7536

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	371
0.1-0.2	5975
0.2-0.3	13293
0.3-0.4	8425
0.4-0.5	2300
0.5-0.6	426
0.6-0.7	67
0.7-0.8	31
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
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	NPC152008
High Similarity	0.9459	NPC197039
Intermediate Similarity	0.7727	NPC62014
Intermediate Similarity	0.7632	NPC291158
Intermediate Similarity	0.7632	NPC12231
Intermediate Similarity	0.7632	NPC185538
Intermediate Similarity	0.7632	NPC181516
Intermediate Similarity	0.7632	NPC205141
Intermediate Similarity	0.7632	NPC139131
Intermediate Similarity	0.7632	NPC272998
Intermediate Similarity	0.7632	NPC152759
Intermediate Similarity	0.75	NPC474914
Intermediate Similarity	0.75	NPC474392
Intermediate Similarity	0.7447	NPC26253
Intermediate Similarity	0.7391	NPC8597
Intermediate Similarity	0.7368	NPC126915
Intermediate Similarity	0.7317	NPC74352
Intermediate Similarity	0.725	NPC97967
Intermediate Similarity	0.7105	NPC163556
Intermediate Similarity	0.7105	NPC112242
Intermediate Similarity	0.7105	NPC147096
Intermediate Similarity	0.7105	NPC185041
Intermediate Similarity	0.7105	NPC24506
Intermediate Similarity	0.7105	NPC225783
Intermediate Similarity	0.7105	NPC236797
Intermediate Similarity	0.7059	NPC53463
Intermediate Similarity	0.7059	NPC23155
Intermediate Similarity	0.7059	NPC289979
Intermediate Similarity	0.7059	NPC469937
Intermediate Similarity	0.7059	NPC320588
Intermediate Similarity	0.7027	NPC238135
Intermediate Similarity	0.7	NPC474120
Intermediate Similarity	0.7	NPC474089
Remote Similarity	0.6905	NPC128996
Remote Similarity	0.6792	NPC148424
Remote Similarity	0.675	NPC72324
Remote Similarity	0.675	NPC319034
Remote Similarity	0.675	NPC193062
Remote Similarity	0.675	NPC66124
Remote Similarity	0.675	NPC1748
Remote Similarity	0.6727	NPC174485
Remote Similarity	0.6667	NPC322148
Remote Similarity	0.6607	NPC477750
Remote Similarity	0.6607	NPC477757
Remote Similarity	0.6607	NPC477755
Remote Similarity	0.6607	NPC477763
Remote Similarity	0.6607	NPC477762
Remote Similarity	0.6607	NPC477753
Remote Similarity	0.6591	NPC221022
Remote Similarity	0.6591	NPC471282
Remote Similarity	0.6585	NPC139569
Remote Similarity	0.6579	NPC279895
Remote Similarity	0.65	NPC122962
Remote Similarity	0.65	NPC272426
Remote Similarity	0.65	NPC267243
Remote Similarity	0.6486	NPC317724
Remote Similarity	0.6486	NPC329496
Remote Similarity	0.6486	NPC128335
Remote Similarity	0.6486	NPC230452
Remote Similarity	0.6458	NPC30195
Remote Similarity	0.6458	NPC12438
Remote Similarity	0.6429	NPC470363
Remote Similarity	0.6429	NPC474627
Remote Similarity	0.6429	NPC328786
Remote Similarity	0.6429	NPC86545
Remote Similarity	0.6429	NPC223374
Remote Similarity	0.6429	NPC196442
Remote Similarity	0.6429	NPC201338
Remote Similarity	0.6429	NPC301398
Remote Similarity	0.6364	NPC472025
Remote Similarity	0.6275	NPC55678
Remote Similarity	0.625	NPC469781
Remote Similarity	0.6216	NPC304786
Remote Similarity	0.62	NPC106872
Remote Similarity	0.619	NPC286498
Remote Similarity	0.617	NPC474125
Remote Similarity	0.617	NPC203531
Remote Similarity	0.617	NPC474126
Remote Similarity	0.617	NPC236579
Remote Similarity	0.6167	NPC190418
Remote Similarity	0.6167	NPC471761
Remote Similarity	0.6167	NPC471760
Remote Similarity	0.6154	NPC287811
Remote Similarity	0.6136	NPC177022
Remote Similarity	0.6087	NPC266553
Remote Similarity	0.6087	NPC469759
Remote Similarity	0.6087	NPC160261
Remote Similarity	0.6078	NPC82512
Remote Similarity	0.6071	NPC474577
Remote Similarity	0.6066	NPC477752
Remote Similarity	0.6066	NPC477764
Remote Similarity	0.6066	NPC477751
Remote Similarity	0.6066	NPC477756
Remote Similarity	0.6034	NPC472026
Remote Similarity	0.6	NPC319709
Remote Similarity	0.6	NPC328497
Remote Similarity	0.6	NPC324004
Remote Similarity	0.6	NPC289484
Remote Similarity	0.6	NPC476702
Remote Similarity	0.6	NPC110884
Remote Similarity	0.5968	NPC477758
Remote Similarity	0.5968	NPC206601
Remote Similarity	0.5968	NPC477759
Remote Similarity	0.5968	NPC477761
Remote Similarity	0.5968	NPC477754
Remote Similarity	0.5968	NPC477760
Remote Similarity	0.5957	NPC53541
Remote Similarity	0.5952	NPC147054
Remote Similarity	0.5946	NPC318912
Remote Similarity	0.5946	NPC237965
Remote Similarity	0.5932	NPC17455
Remote Similarity	0.5918	NPC287231
Remote Similarity	0.5918	NPC215358
Remote Similarity	0.5918	NPC47363
Remote Similarity	0.5909	NPC80641
Remote Similarity	0.5902	NPC238646
Remote Similarity	0.5897	NPC272307
Remote Similarity	0.5873	NPC97736
Remote Similarity	0.5873	NPC67099
Remote Similarity	0.5873	NPC50228
Remote Similarity	0.5849	NPC100096
Remote Similarity	0.5849	NPC233726
Remote Similarity	0.5849	NPC124963
Remote Similarity	0.5849	NPC326533
Remote Similarity	0.5849	NPC23134
Remote Similarity	0.5833	NPC235788
Remote Similarity	0.5833	NPC144829
Remote Similarity	0.5818	NPC303727
Remote Similarity	0.5814	NPC227267
Remote Similarity	0.5814	NPC283682
Remote Similarity	0.58	NPC473914
Remote Similarity	0.58	NPC76976
Remote Similarity	0.5789	NPC275462
Remote Similarity	0.5789	NPC213764
Remote Similarity	0.5781	NPC285003
Remote Similarity	0.5781	NPC241265
Remote Similarity	0.5781	NPC211428
Remote Similarity	0.575	NPC223195
Remote Similarity	0.575	NPC159845
Remote Similarity	0.5745	NPC149299
Remote Similarity	0.5745	NPC250028
Remote Similarity	0.5745	NPC256163
Remote Similarity	0.5745	NPC161097
Remote Similarity	0.5745	NPC12156
Remote Similarity	0.5745	NPC28598
Remote Similarity	0.5745	NPC40597
Remote Similarity	0.5745	NPC165533
Remote Similarity	0.5714	NPC22101
Remote Similarity	0.5714	NPC469925
Remote Similarity	0.5714	NPC104537
Remote Similarity	0.5714	NPC76051
Remote Similarity	0.5714	NPC271921
Remote Similarity	0.5714	NPC148192
Remote Similarity	0.5714	NPC40965
Remote Similarity	0.5714	NPC70756
Remote Similarity	0.5714	NPC320240
Remote Similarity	0.5714	NPC473829
Remote Similarity	0.5714	NPC29721
Remote Similarity	0.5714	NPC475443
Remote Similarity	0.5714	NPC330426
Remote Similarity	0.5714	NPC127091
Remote Similarity	0.5714	NPC286842
Remote Similarity	0.5692	NPC321873
Remote Similarity	0.5692	NPC470268
Remote Similarity	0.5692	NPC52268
Remote Similarity	0.5692	NPC53760
Remote Similarity	0.569	NPC290179
Remote Similarity	0.569	NPC34877
Remote Similarity	0.569	NPC317023
Remote Similarity	0.5686	NPC230789
Remote Similarity	0.5686	NPC252918
Remote Similarity	0.5686	NPC277475
Remote Similarity	0.5686	NPC249754
Remote Similarity	0.5686	NPC321087
Remote Similarity	0.5682	NPC66052
Remote Similarity	0.5682	NPC192065
Remote Similarity	0.5682	NPC293908
Remote Similarity	0.5682	NPC325034
Remote Similarity	0.5682	NPC86412
Remote Similarity	0.5667	NPC172622
Remote Similarity	0.566	NPC90904
Remote Similarity	0.5652	NPC469714
Remote Similarity	0.5652	NPC473568
Remote Similarity	0.5652	NPC469712
Remote Similarity	0.5645	NPC474402
Remote Similarity	0.5636	NPC269166
Remote Similarity	0.5636	NPC58629
Remote Similarity	0.5636	NPC145112
Remote Similarity	0.5636	NPC157514
Remote Similarity	0.5636	NPC246558
Remote Similarity	0.5636	NPC242073
Remote Similarity	0.5636	NPC67660
Remote Similarity	0.5636	NPC323361
Remote Similarity	0.5636	NPC165198
Remote Similarity	0.5636	NPC107914
Remote Similarity	0.5636	NPC89145
Remote Similarity	0.5636	NPC130683
Remote Similarity	0.5625	NPC196924
Remote Similarity	0.5625	NPC141481
Remote Similarity	0.5625	NPC48218

Drug Structure

NPD7536 OpenBabel08211712022D 41 40 0 0 0 0 0 0 0 0999 V2000 18.1865 28.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3205 29.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4545 28.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4545 27.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 27.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 22.5000 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 12.9904 21.5000 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 12.1244 20.0000 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 11.2583 19.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 17.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 15.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 12.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 11.0000 0.0000 C 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 12.1244 21.0000 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 11.2583 18.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 14.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 12.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 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 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 29 1 0 0 0 0 27 38 1 0 0 0 0 28 30 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001687
DrugBank	DB06811
ChEMBL	CHEMBL1231723
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01993
PubChem CID	656641
ChEBI	46859
CAS Number	9002-92-0

Drug Properties

Molecular Weight	582.43
ALogP	-4.4555
MLogP	3.66
XLogP	3.693
HDA	10
HBD	1
Rotatable Bonds	39
TPSA	103.3
RO5 Violation	1