NPASS drugs

Drug Information

Drug ID:	NPD522
Drug Name:	Arsthinol
Molecular Formula:	C11H14AsNO3S2
Canonical SMILES:	OCC1CS[As](S1)c1ccc(c(c1)N=C(O)C)O
Standard InCHI:	InChI=1S/C11H14AsNO3S2/c1-7(15)13-10-4-8(2-3-11(10)16)12-17-6-9(5-14)18-12/h2-4,9,14,16H,5-6H2,1H3,(H,13,15)
Standard InCHIKey:	MRUDSZSRLQAPOG-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD522

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	112
0.1-0.2	2553
0.2-0.3	9997
0.3-0.4	7525
0.4-0.5	9222
0.5-0.6	1379
0.6-0.7	91
0.7-0.8	9
0.8-0.85	1
0.85-0.9	1
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	0.8783	NPC255721
Intermediate Similarity	0.8136	NPC76327
Intermediate Similarity	0.7934	NPC9336
Intermediate Similarity	0.7797	NPC311660
Intermediate Similarity	0.763	NPC313466
Intermediate Similarity	0.746	NPC264782
Intermediate Similarity	0.7239	NPC315632
Intermediate Similarity	0.7203	NPC314113
Intermediate Similarity	0.719	NPC70201
Intermediate Similarity	0.705	NPC473987
Intermediate Similarity	0.7016	NPC256838
Remote Similarity	0.6992	NPC321869
Remote Similarity	0.6984	NPC44836
Remote Similarity	0.6806	NPC122542
Remote Similarity	0.6794	NPC322735
Remote Similarity	0.6783	NPC297584
Remote Similarity	0.6711	NPC470403
Remote Similarity	0.6711	NPC470404
Remote Similarity	0.6711	NPC470394
Remote Similarity	0.6692	NPC222982
Remote Similarity	0.6689	NPC315829
Remote Similarity	0.6667	NPC47986
Remote Similarity	0.6623	NPC470395
Remote Similarity	0.6623	NPC473769
Remote Similarity	0.6617	NPC329190
Remote Similarity	0.6552	NPC15839
Remote Similarity	0.6535	NPC178902
Remote Similarity	0.6531	NPC166667
Remote Similarity	0.6522	NPC307456
Remote Similarity	0.6522	NPC86966
Remote Similarity	0.6483	NPC208022
Remote Similarity	0.6456	NPC70549
Remote Similarity	0.6449	NPC112823
Remote Similarity	0.6447	NPC473874
Remote Similarity	0.6439	NPC226914
Remote Similarity	0.6438	NPC91615
Remote Similarity	0.6423	NPC476483
Remote Similarity	0.641	NPC284348
Remote Similarity	0.6392	NPC112766
Remote Similarity	0.6385	NPC231705
Remote Similarity	0.6375	NPC231862
Remote Similarity	0.634	NPC470824
Remote Similarity	0.6336	NPC142297
Remote Similarity	0.6316	NPC329358
Remote Similarity	0.6309	NPC126637
Remote Similarity	0.6275	NPC323798
Remote Similarity	0.6267	NPC469828
Remote Similarity	0.6258	NPC220523
Remote Similarity	0.625	NPC118202
Remote Similarity	0.6241	NPC258056
Remote Similarity	0.6241	NPC474862
Remote Similarity	0.6235	NPC57105
Remote Similarity	0.6225	NPC204156
Remote Similarity	0.6218	NPC257142
Remote Similarity	0.6207	NPC259098
Remote Similarity	0.6207	NPC197680
Remote Similarity	0.6204	NPC317254
Remote Similarity	0.6203	NPC184161
Remote Similarity	0.6194	NPC474149
Remote Similarity	0.6173	NPC306366
Remote Similarity	0.617	NPC324702
Remote Similarity	0.6165	NPC24101
Remote Similarity	0.6165	NPC96224
Remote Similarity	0.6164	NPC226662
Remote Similarity	0.6154	NPC161292
Remote Similarity	0.6154	NPC178681
Remote Similarity	0.6135	NPC79911
Remote Similarity	0.6118	NPC314252
Remote Similarity	0.6111	NPC325013
Remote Similarity	0.6108	NPC83241
Remote Similarity	0.6104	NPC168750
Remote Similarity	0.6101	NPC153769
Remote Similarity	0.609	NPC37584
Remote Similarity	0.6087	NPC477889
Remote Similarity	0.6087	NPC10875
Remote Similarity	0.6087	NPC10730
Remote Similarity	0.6082	NPC166169
Remote Similarity	0.6074	NPC120798
Remote Similarity	0.6071	NPC225381
Remote Similarity	0.6069	NPC302235
Remote Similarity	0.6065	NPC260601
Remote Similarity	0.6049	NPC116573
Remote Similarity	0.6048	NPC78154
Remote Similarity	0.6045	NPC153690
Remote Similarity	0.6043	NPC82963
Remote Similarity	0.6043	NPC147957
Remote Similarity	0.6036	NPC95412
Remote Similarity	0.6028	NPC319950
Remote Similarity	0.6028	NPC283760
Remote Similarity	0.6026	NPC159589
Remote Similarity	0.6014	NPC142599
Remote Similarity	0.6013	NPC181526
Remote Similarity	0.6	NPC219383
Remote Similarity	0.6	NPC38458
Remote Similarity	0.6	NPC289381
Remote Similarity	0.6	NPC29601
Remote Similarity	0.6	NPC290566
Remote Similarity	0.6	NPC145638
Remote Similarity	0.6	NPC311737
Remote Similarity	0.6	NPC316052
Remote Similarity	0.6	NPC155847
Remote Similarity	0.6	NPC205946
Remote Similarity	0.5988	NPC478032
Remote Similarity	0.5987	NPC43218
Remote Similarity	0.5986	NPC160120
Remote Similarity	0.5986	NPC53596
Remote Similarity	0.5986	NPC41801
Remote Similarity	0.5986	NPC17388
Remote Similarity	0.5986	NPC289330
Remote Similarity	0.5986	NPC471308
Remote Similarity	0.5971	NPC213
Remote Similarity	0.5971	NPC10286
Remote Similarity	0.5969	NPC107619
Remote Similarity	0.5968	NPC104216
Remote Similarity	0.5964	NPC204179
Remote Similarity	0.5957	NPC5932
Remote Similarity	0.5944	NPC473051
Remote Similarity	0.5944	NPC473050
Remote Similarity	0.5943	NPC313886
Remote Similarity	0.5935	NPC476462
Remote Similarity	0.593	NPC316161
Remote Similarity	0.5929	NPC258992
Remote Similarity	0.5928	NPC314861
Remote Similarity	0.5928	NPC19555
Remote Similarity	0.5915	NPC291359
Remote Similarity	0.5913	NPC100980
Remote Similarity	0.5906	NPC325292
Remote Similarity	0.5906	NPC138117
Remote Similarity	0.5899	NPC470550
Remote Similarity	0.5896	NPC249662
Remote Similarity	0.5894	NPC184437
Remote Similarity	0.589	NPC315257
Remote Similarity	0.589	NPC62101
Remote Similarity	0.589	NPC95733
Remote Similarity	0.5887	NPC137096
Remote Similarity	0.5886	NPC477392
Remote Similarity	0.5886	NPC315934
Remote Similarity	0.5879	NPC19023
Remote Similarity	0.5879	NPC235628
Remote Similarity	0.5878	NPC101372
Remote Similarity	0.5874	NPC252817
Remote Similarity	0.5873	NPC300017
Remote Similarity	0.5862	NPC471314
Remote Similarity	0.5862	NPC471315
Remote Similarity	0.5857	NPC37302
Remote Similarity	0.5848	NPC95898
Remote Similarity	0.5847	NPC65517
Remote Similarity	0.5843	NPC289776
Remote Similarity	0.5843	NPC188104
Remote Similarity	0.5843	NPC191863
Remote Similarity	0.5843	NPC133470
Remote Similarity	0.5843	NPC72291
Remote Similarity	0.5833	NPC127362
Remote Similarity	0.5829	NPC272375
Remote Similarity	0.5828	NPC208757
Remote Similarity	0.5828	NPC174421
Remote Similarity	0.5823	NPC471598
Remote Similarity	0.5814	NPC313650
Remote Similarity	0.5809	NPC146530
Remote Similarity	0.5802	NPC275104
Remote Similarity	0.5802	NPC125732
Remote Similarity	0.5799	NPC44161
Remote Similarity	0.5796	NPC60553
Remote Similarity	0.5794	NPC92689
Remote Similarity	0.5793	NPC27581
Remote Similarity	0.5789	NPC163810
Remote Similarity	0.5786	NPC146370
Remote Similarity	0.5786	NPC205652
Remote Similarity	0.5776	NPC241392
Remote Similarity	0.5776	NPC66775
Remote Similarity	0.5775	NPC283468
Remote Similarity	0.5775	NPC323948
Remote Similarity	0.5772	NPC296712
Remote Similarity	0.5767	NPC36168
Remote Similarity	0.5765	NPC477888
Remote Similarity	0.5765	NPC473764
Remote Similarity	0.5765	NPC314940
Remote Similarity	0.5765	NPC257354
Remote Similarity	0.5765	NPC288430
Remote Similarity	0.5764	NPC263835
Remote Similarity	0.5763	NPC477391
Remote Similarity	0.5762	NPC308885
Remote Similarity	0.5762	NPC255550
Remote Similarity	0.5754	NPC110741
Remote Similarity	0.5752	NPC317872
Remote Similarity	0.5748	NPC47950
Remote Similarity	0.5748	NPC300478
Remote Similarity	0.5748	NPC312304
Remote Similarity	0.5745	NPC303370
Remote Similarity	0.5743	NPC29477
Remote Similarity	0.5743	NPC476249
Remote Similarity	0.5742	NPC476475
Remote Similarity	0.5742	NPC471201
Remote Similarity	0.5741	NPC322283
Remote Similarity	0.5734	NPC122009
Remote Similarity	0.5733	NPC478147
Remote Similarity	0.5732	NPC63562
Remote Similarity	0.5732	NPC318935
Remote Similarity	0.5726	NPC248817
Remote Similarity	0.5725	NPC474073

Drug Structure

NPD522 OpenBabel08201723202D 21 22 0 0 1 0 0 0 0 0999 V2000 -0.1045 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 As 0 0 3 0 0 0 0 0 0 0 0 0 -1.8366 3.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 5.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -2.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 5.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 3.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 13 2 3 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08928
ChEMBL	CHEMBL1788384
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07356
PubChem CID
ChEBI	135465
CAS Number	119-96-0

Drug Properties

Molecular Weight	346.96
ALogP	0.1617
MLogP	1.9
XLogP	1.641
HDA	3
HBD	3
Rotatable Bonds	7
TPSA	123.65
RO5 Violation	0