NPASS drugs

Drug Information

Drug ID:	NPD8010
Drug Name:	Hexafluorenium
Molecular Formula:	C36H42N2
Canonical SMILES:	C[N+](C1c2ccccc2c2c1cccc2)(CCCCCC[N+](C1c2ccccc2c2c1cccc2)(C)C)C
Standard InCHI:	InChI=1S/C36H42N2/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3/q+2
Standard InCHIKey:	HDZAQYPYABGTCL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8010

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	423
0.1-0.2	1784
0.2-0.3	8577
0.3-0.4	14329
0.4-0.5	4696
0.5-0.6	993
0.6-0.7	76
0.7-0.8	9
0.8-0.85	3
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	0.8411	NPC474695
Intermediate Similarity	0.8137	NPC470926
Intermediate Similarity	0.8037	NPC474582
Intermediate Similarity	0.7963	NPC239854
Intermediate Similarity	0.757	NPC329430
Intermediate Similarity	0.7353	NPC104070
Intermediate Similarity	0.7311	NPC246904
Intermediate Similarity	0.7157	NPC231986
Intermediate Similarity	0.7107	NPC473573
Intermediate Similarity	0.7087	NPC79698
Intermediate Similarity	0.7023	NPC473962
Intermediate Similarity	0.7	NPC271642
Remote Similarity	0.6952	NPC169016
Remote Similarity	0.69	NPC98976
Remote Similarity	0.687	NPC291610
Remote Similarity	0.6863	NPC255345
Remote Similarity	0.6857	NPC119677
Remote Similarity	0.6822	NPC258046
Remote Similarity	0.6818	NPC126458
Remote Similarity	0.6731	NPC315216
Remote Similarity	0.6696	NPC322040
Remote Similarity	0.6641	NPC475915
Remote Similarity	0.6636	NPC133162
Remote Similarity	0.6538	NPC245896
Remote Similarity	0.6538	NPC12857
Remote Similarity	0.6538	NPC66270
Remote Similarity	0.6512	NPC314192
Remote Similarity	0.65	NPC263385
Remote Similarity	0.6493	NPC9856
Remote Similarity	0.6462	NPC109151
Remote Similarity	0.6455	NPC60408
Remote Similarity	0.6446	NPC434
Remote Similarity	0.6446	NPC79618
Remote Similarity	0.6442	NPC98269
Remote Similarity	0.6442	NPC325662
Remote Similarity	0.6415	NPC50063
Remote Similarity	0.6406	NPC320656
Remote Similarity	0.6406	NPC264580
Remote Similarity	0.6373	NPC1901
Remote Similarity	0.6328	NPC313449
Remote Similarity	0.6293	NPC471319
Remote Similarity	0.6293	NPC471320
Remote Similarity	0.6281	NPC473418
Remote Similarity	0.627	NPC187036
Remote Similarity	0.625	NPC313673
Remote Similarity	0.625	NPC307195
Remote Similarity	0.6207	NPC108339
Remote Similarity	0.6202	NPC192209
Remote Similarity	0.619	NPC139658
Remote Similarity	0.6176	NPC72670
Remote Similarity	0.6168	NPC159661
Remote Similarity	0.6154	NPC96835
Remote Similarity	0.6154	NPC113000
Remote Similarity	0.6154	NPC258492
Remote Similarity	0.6154	NPC112609
Remote Similarity	0.6154	NPC122327
Remote Similarity	0.6148	NPC167336
Remote Similarity	0.614	NPC191444
Remote Similarity	0.6138	NPC311330
Remote Similarity	0.6132	NPC290638
Remote Similarity	0.6122	NPC212799
Remote Similarity	0.6121	NPC469330
Remote Similarity	0.6078	NPC139416
Remote Similarity	0.6078	NPC246822
Remote Similarity	0.6078	NPC213570
Remote Similarity	0.6066	NPC469974
Remote Similarity	0.6058	NPC40488
Remote Similarity	0.6054	NPC469735
Remote Similarity	0.6053	NPC176858
Remote Similarity	0.6047	NPC288232
Remote Similarity	0.6043	NPC246913
Remote Similarity	0.6034	NPC108800
Remote Similarity	0.6029	NPC252794
Remote Similarity	0.6019	NPC251490
Remote Similarity	0.6019	NPC219246
Remote Similarity	0.6018	NPC473031
Remote Similarity	0.6016	NPC296163
Remote Similarity	0.6014	NPC469740
Remote Similarity	0.6	NPC206592
Remote Similarity	0.6	NPC471307
Remote Similarity	0.6	NPC74936
Remote Similarity	0.6	NPC141139
Remote Similarity	0.6	NPC209764
Remote Similarity	0.6	NPC159178
Remote Similarity	0.6	NPC299134
Remote Similarity	0.6	NPC121872
Remote Similarity	0.6	NPC291066
Remote Similarity	0.6	NPC78041
Remote Similarity	0.5985	NPC145754
Remote Similarity	0.5985	NPC478079
Remote Similarity	0.5981	NPC3190
Remote Similarity	0.5981	NPC249018
Remote Similarity	0.598	NPC22760
Remote Similarity	0.5966	NPC311242
Remote Similarity	0.5962	NPC87099
Remote Similarity	0.5962	NPC226999
Remote Similarity	0.5962	NPC280135
Remote Similarity	0.5962	NPC158028
Remote Similarity	0.5962	NPC135433
Remote Similarity	0.5962	NPC39799
Remote Similarity	0.5962	NPC193578
Remote Similarity	0.5962	NPC1008
Remote Similarity	0.5957	NPC132847
Remote Similarity	0.5952	NPC65855
Remote Similarity	0.5952	NPC292758
Remote Similarity	0.5946	NPC474088
Remote Similarity	0.5943	NPC276699
Remote Similarity	0.5929	NPC203076
Remote Similarity	0.5922	NPC297358
Remote Similarity	0.5913	NPC470877
Remote Similarity	0.5905	NPC244738
Remote Similarity	0.5905	NPC54269
Remote Similarity	0.59	NPC113670
Remote Similarity	0.59	NPC21211
Remote Similarity	0.5897	NPC473661
Remote Similarity	0.589	NPC470925
Remote Similarity	0.5888	NPC174803
Remote Similarity	0.5888	NPC259989
Remote Similarity	0.5882	NPC267443
Remote Similarity	0.5877	NPC305602
Remote Similarity	0.5877	NPC17497
Remote Similarity	0.5871	NPC25084
Remote Similarity	0.5871	NPC247639
Remote Similarity	0.5867	NPC90844
Remote Similarity	0.5867	NPC109787
Remote Similarity	0.5867	NPC95075
Remote Similarity	0.5867	NPC253883
Remote Similarity	0.5865	NPC229235
Remote Similarity	0.5847	NPC471309
Remote Similarity	0.5845	NPC313352
Remote Similarity	0.5842	NPC155172
Remote Similarity	0.5839	NPC86288
Remote Similarity	0.5833	NPC73644
Remote Similarity	0.5833	NPC473501
Remote Similarity	0.5833	NPC472258
Remote Similarity	0.5833	NPC475439
Remote Similarity	0.5827	NPC473322
Remote Similarity	0.582	NPC469457
Remote Similarity	0.5816	NPC53044
Remote Similarity	0.5804	NPC171639
Remote Similarity	0.58	NPC22786
Remote Similarity	0.58	NPC71009
Remote Similarity	0.5797	NPC136453
Remote Similarity	0.5794	NPC55529
Remote Similarity	0.5789	NPC219162
Remote Similarity	0.5789	NPC470546
Remote Similarity	0.5789	NPC66936
Remote Similarity	0.5775	NPC3202
Remote Similarity	0.5769	NPC473206
Remote Similarity	0.5764	NPC478140
Remote Similarity	0.5762	NPC144863
Remote Similarity	0.576	NPC476198
Remote Similarity	0.5758	NPC470544
Remote Similarity	0.5755	NPC105114
Remote Similarity	0.5755	NPC152850
Remote Similarity	0.5755	NPC239990
Remote Similarity	0.5755	NPC89923
Remote Similarity	0.5755	NPC71933
Remote Similarity	0.5753	NPC130251
Remote Similarity	0.575	NPC25565
Remote Similarity	0.5748	NPC164802
Remote Similarity	0.5748	NPC302790
Remote Similarity	0.5746	NPC226143
Remote Similarity	0.5745	NPC255447
Remote Similarity	0.5745	NPC259665
Remote Similarity	0.5745	NPC89769
Remote Similarity	0.5745	NPC126859
Remote Similarity	0.5714	NPC301760
Remote Similarity	0.5714	NPC474897
Remote Similarity	0.5714	NPC470545
Remote Similarity	0.5714	NPC45033
Remote Similarity	0.5714	NPC111428
Remote Similarity	0.5705	NPC76079
Remote Similarity	0.57	NPC310758
Remote Similarity	0.57	NPC238023
Remote Similarity	0.57	NPC246588
Remote Similarity	0.57	NPC210849
Remote Similarity	0.569	NPC30445
Remote Similarity	0.5687	NPC475393
Remote Similarity	0.5686	NPC264470
Remote Similarity	0.5686	NPC92541
Remote Similarity	0.5685	NPC251722
Remote Similarity	0.5685	NPC314102
Remote Similarity	0.5685	NPC153007
Remote Similarity	0.5677	NPC26601
Remote Similarity	0.5676	NPC471516
Remote Similarity	0.5674	NPC124802
Remote Similarity	0.5672	NPC220698
Remote Similarity	0.5671	NPC475427
Remote Similarity	0.5667	NPC161972
Remote Similarity	0.5667	NPC303045
Remote Similarity	0.5656	NPC322598
Remote Similarity	0.5646	NPC243162
Remote Similarity	0.5644	NPC66517
Remote Similarity	0.5643	NPC476950
Remote Similarity	0.5638	NPC473922
Remote Similarity	0.5634	NPC157311
Remote Similarity	0.5633	NPC229173
Remote Similarity	0.5625	NPC475420
Remote Similarity	0.5625	NPC77294

Drug Structure

NPD8010 OpenBabel08211712032D 38 43 0 0 0 0 0 0 0 0999 V2000 -1.5696 0.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 -0.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 -0.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8445 -0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 -3.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -2.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -2.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1014 0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 -3.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -1.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -1.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6366 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 -3.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 -2.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -2.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 0.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 -2.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 -0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 -1.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2788 -2.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 -2.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -2.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 -0.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 -2.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 -1.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -1.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 -0.7417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 2 0 0 0 0 18 28 2 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 32 2 0 0 0 0 23 33 2 0 0 0 0 24 34 2 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 M CHG 2 37 1 38 1 M END $$$$

External Identifiers

TTD	DAP000963
DrugBank	DB00941
ChEMBL	CHEMBL1201349
IUPHAR/BPS
PharmaGKB	PA164743020
KEGG Drug	D04435
PubChem CID	9434
ChEBI	135804
CAS Number

Drug Properties

Molecular Weight	502.33
ALogP	-3.7082
MLogP	5.2
XLogP	11.008
HDA	0
HBD	0
Rotatable Bonds	13
TPSA	0
RO5 Violation	1