NPASS drugs

Drug Information

Drug ID:	NPD4321
Drug Name:	Hydrargaphen
Molecular Formula:	C21H16O6S2.2C6H5.2Hg
Canonical SMILES:	c1[c]cccc1.c1[c]cccc1.[O-]S(=O)(=O)c1cc2ccccc2cc1Cc1cc2ccccc2cc1S(=O)(=O)[O-].[Hg+].[Hg+]
Standard InCHI:	InChI=1S/C21H16O6S2.2C6H5.2Hg/c22-28(23,24)20-12-16-7-3-1-5-14(16)9-18(20)11-19-10-15-6-2-4-8-17(15)13-21(19)29(25,26)27;21-2-4-6-5-3-1;;/h1-10,12-13H,11H2,(H,22,23,24)(H,25,26,27);21-5H;;/q;;;2*+1/p-2
Standard InCHIKey:	KDNVJBRRDKAHDA-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4321

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	653
0.1-0.2	2086
0.2-0.3	9762
0.3-0.4	14017
0.4-0.5	3966
0.5-0.6	356
0.6-0.7	43
0.7-0.8	7
0.8-0.85	0
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	0.766	NPC66270
Intermediate Similarity	0.766	NPC245896
Intermediate Similarity	0.75	NPC315216
Intermediate Similarity	0.75	NPC50063
Intermediate Similarity	0.7234	NPC258492
Intermediate Similarity	0.7234	NPC96835
Intermediate Similarity	0.7158	NPC307195
Remote Similarity	0.6939	NPC255345
Remote Similarity	0.6915	NPC72670
Remote Similarity	0.6869	NPC159661
Remote Similarity	0.6842	NPC158028
Remote Similarity	0.6842	NPC193578
Remote Similarity	0.6842	NPC1008
Remote Similarity	0.6842	NPC280135
Remote Similarity	0.6842	NPC226999
Remote Similarity	0.6842	NPC87099
Remote Similarity	0.6842	NPC135433
Remote Similarity	0.6842	NPC39799
Remote Similarity	0.6667	NPC249018
Remote Similarity	0.6667	NPC3190
Remote Similarity	0.6632	NPC246822
Remote Similarity	0.6632	NPC213570
Remote Similarity	0.6632	NPC139416
Remote Similarity	0.6598	NPC54269
Remote Similarity	0.6566	NPC302129
Remote Similarity	0.6562	NPC251490
Remote Similarity	0.6429	NPC1901
Remote Similarity	0.6429	NPC212463
Remote Similarity	0.6421	NPC6107
Remote Similarity	0.6421	NPC267443
Remote Similarity	0.6415	NPC148231
Remote Similarity	0.6383	NPC291066
Remote Similarity	0.6377	NPC473429
Remote Similarity	0.6316	NPC289915
Remote Similarity	0.6316	NPC113837
Remote Similarity	0.6277	NPC113670
Remote Similarity	0.625	NPC472880
Remote Similarity	0.6224	NPC263385
Remote Similarity	0.6212	NPC328590
Remote Similarity	0.617	NPC71009
Remote Similarity	0.6146	NPC36440
Remote Similarity	0.6131	NPC476309
Remote Similarity	0.6121	NPC472879
Remote Similarity	0.6095	NPC242628
Remote Similarity	0.6091	NPC298115
Remote Similarity	0.6064	NPC246588
Remote Similarity	0.6055	NPC60408
Remote Similarity	0.602	NPC181786
Remote Similarity	0.6018	NPC289883
Remote Similarity	0.6	NPC22786
Remote Similarity	0.5982	NPC220596
Remote Similarity	0.5982	NPC125226
Remote Similarity	0.596	NPC473206
Remote Similarity	0.5948	NPC49994
Remote Similarity	0.5938	NPC88566
Remote Similarity	0.5926	NPC267704
Remote Similarity	0.5922	NPC110264
Remote Similarity	0.5895	NPC248705
Remote Similarity	0.5895	NPC150196
Remote Similarity	0.5895	NPC238023
Remote Similarity	0.5895	NPC54368
Remote Similarity	0.5895	NPC310758
Remote Similarity	0.5893	NPC19256
Remote Similarity	0.5893	NPC26224
Remote Similarity	0.5893	NPC277277
Remote Similarity	0.5876	NPC198023
Remote Similarity	0.5876	NPC32312
Remote Similarity	0.5876	NPC155172
Remote Similarity	0.5859	NPC299180
Remote Similarity	0.5856	NPC267262
Remote Similarity	0.5851	NPC36357
Remote Similarity	0.5851	NPC114327
Remote Similarity	0.5847	NPC476993
Remote Similarity	0.5841	NPC103346
Remote Similarity	0.5833	NPC66517
Remote Similarity	0.5816	NPC178527
Remote Similarity	0.5804	NPC418308
Remote Similarity	0.58	NPC5324
Remote Similarity	0.5794	NPC322239
Remote Similarity	0.5794	NPC321589
Remote Similarity	0.5789	NPC128645
Remote Similarity	0.5789	NPC147062
Remote Similarity	0.5776	NPC219573
Remote Similarity	0.5776	NPC185208
Remote Similarity	0.5773	NPC45756
Remote Similarity	0.5773	NPC21211
Remote Similarity	0.5763	NPC221825
Remote Similarity	0.576	NPC186128
Remote Similarity	0.5729	NPC135924
Remote Similarity	0.5729	NPC210849
Remote Similarity	0.5726	NPC324602
Remote Similarity	0.5726	NPC239185
Remote Similarity	0.5714	NPC133809
Remote Similarity	0.5714	NPC128248
Remote Similarity	0.5714	NPC136810
Remote Similarity	0.569	NPC260233
Remote Similarity	0.5684	NPC8235
Remote Similarity	0.5684	NPC64270
Remote Similarity	0.5678	NPC134882
Remote Similarity	0.567	NPC200745
Remote Similarity	0.567	NPC29680
Remote Similarity	0.5669	NPC67377
Remote Similarity	0.5667	NPC239854
Remote Similarity	0.5664	NPC199567
Remote Similarity	0.5664	NPC325709
Remote Similarity	0.5659	NPC261973
Remote Similarity	0.5652	NPC153885
Remote Similarity	0.5652	NPC155232
Remote Similarity	0.5645	NPC470252
Remote Similarity	0.5641	NPC317400
Remote Similarity	0.5638	NPC198841
Remote Similarity	0.562	NPC474866
Remote Similarity	0.562	NPC19856
Remote Similarity	0.562	NPC472691
Remote Similarity	0.562	NPC475939
Remote Similarity	0.562	NPC471829
Remote Similarity	0.5614	NPC173413
Remote Similarity	0.5607	NPC272260
Remote Similarity	0.5603	NPC238219

Drug Structure

NPD4321 OpenBabel08211705262D 43 44 0 0 0 0 0 0 0 0999 V2000 7.4282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5622 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -2.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -1.7157 0.0000 Hg 0 3 0 0 0 15 0 0 0 0 0 0 13.0263 -0.5000 0.0000 Hg 0 3 0 0 0 15 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 17 2 0 0 0 0 9 14 1 0 0 0 0 9 18 2 0 0 0 0 10 15 1 0 0 0 0 10 19 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 28 1 0 0 0 0 23 28 2 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 29 2 0 0 0 0 27 29 2 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 M RAD 2 35 2 41 2 M CHG 4 22 -1 25 -1 42 1 43 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	426.02
ALogP	-1.9824
MLogP	2.89
XLogP	5.73
HDA	6
HBD	0
Rotatable Bonds	6
TPSA	131.16
RO5 Violation	1