NPASS drugs

Drug Information

Drug ID:	NPD16
Drug Name:	Bamethan Sulfate
Molecular Formula:	2C12H19NO2.H2O4S
Canonical SMILES:	OS(=O)(=O)O.CCCCNCC(c1ccc(cc1)O)O.CCCCNCC(c1ccc(cc1)O)O
Standard InCHI:	InChI=1S/2C12H19NO2.H2O4S/c21-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10;1-5(2,3)4/h24-7,12-15H,2-3,8-9H2,1H3;(H2,1,2,3,4)
Standard InCHIKey:	PARMADWNFXEEFC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD16

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	87
0.1-0.2	625
0.2-0.3	3175
0.3-0.4	9490
0.4-0.5	6181
0.5-0.6	8682
0.6-0.7	2325
0.7-0.8	288
0.8-0.85	27
0.85-0.9	6
0.9-0.95	2
0.95-1	2

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	0.9817	NPC10286
High Similarity	0.9817	NPC213
High Similarity	0.9266	NPC290566
High Similarity	0.9266	NPC145638
High Similarity	0.8957	NPC137096
High Similarity	0.8843	NPC236347
High Similarity	0.8843	NPC323775
High Similarity	0.8689	NPC322366
High Similarity	0.8624	NPC327226
High Similarity	0.8595	NPC307020
Intermediate Similarity	0.8468	NPC226778
Intermediate Similarity	0.8468	NPC150254
Intermediate Similarity	0.8468	NPC304761
Intermediate Similarity	0.8468	NPC147000
Intermediate Similarity	0.844	NPC125732
Intermediate Similarity	0.8417	NPC115627
Intermediate Similarity	0.8417	NPC118522
Intermediate Similarity	0.8417	NPC169207
Intermediate Similarity	0.8364	NPC155847
Intermediate Similarity	0.8364	NPC289381
Intermediate Similarity	0.825	NPC85276
Intermediate Similarity	0.8203	NPC208757
Intermediate Similarity	0.8165	NPC313650
Intermediate Similarity	0.8073	NPC20142
Intermediate Similarity	0.8073	NPC215351
Intermediate Similarity	0.8053	NPC178902
Intermediate Similarity	0.8053	NPC68055
Intermediate Similarity	0.8036	NPC228400
Intermediate Similarity	0.8036	NPC214200
Intermediate Similarity	0.8033	NPC283760
Intermediate Similarity	0.8018	NPC164514
Intermediate Similarity	0.8018	NPC226096
Intermediate Similarity	0.8018	NPC108606
Intermediate Similarity	0.8018	NPC303611
Intermediate Similarity	0.8018	NPC290515
Intermediate Similarity	0.8016	NPC320242
Intermediate Similarity	0.8	NPC231705
Intermediate Similarity	0.7982	NPC325292
Intermediate Similarity	0.7982	NPC138117
Intermediate Similarity	0.7949	NPC258056
Intermediate Similarity	0.7931	NPC142297
Intermediate Similarity	0.7899	NPC146422
Intermediate Similarity	0.7881	NPC474149
Intermediate Similarity	0.7876	NPC29601
Intermediate Similarity	0.7846	NPC329595
Intermediate Similarity	0.7846	NPC326599
Intermediate Similarity	0.7798	NPC300017
Intermediate Similarity	0.7798	NPC300478
Intermediate Similarity	0.7795	NPC62101
Intermediate Similarity	0.7795	NPC95733
Intermediate Similarity	0.7787	NPC106551
Intermediate Similarity	0.7787	NPC281686
Intermediate Similarity	0.7787	NPC188867
Intermediate Similarity	0.7786	NPC307123
Intermediate Similarity	0.7786	NPC247018
Intermediate Similarity	0.7786	NPC97870
Intermediate Similarity	0.7778	NPC168861
Intermediate Similarity	0.7769	NPC118202
Intermediate Similarity	0.7734	NPC136112
Intermediate Similarity	0.7734	NPC29477
Intermediate Similarity	0.7734	NPC318965
Intermediate Similarity	0.7734	NPC141739
Intermediate Similarity	0.7721	NPC204546
Intermediate Similarity	0.7712	NPC24101
Intermediate Similarity	0.7712	NPC96224
Intermediate Similarity	0.7712	NPC153690
Intermediate Similarity	0.7705	NPC317254
Intermediate Similarity	0.7699	NPC107619
Intermediate Similarity	0.7698	NPC474862
Intermediate Similarity	0.7632	NPC132078
Intermediate Similarity	0.7632	NPC78119
Intermediate Similarity	0.7632	NPC128723
Intermediate Similarity	0.7632	NPC51333
Intermediate Similarity	0.7632	NPC216468
Intermediate Similarity	0.763	NPC214988
Intermediate Similarity	0.7615	NPC25493
Intermediate Similarity	0.7615	NPC113460
Intermediate Similarity	0.7615	NPC104216
Intermediate Similarity	0.7612	NPC64205
Intermediate Similarity	0.7607	NPC42383
Intermediate Similarity	0.76	NPC239697
Intermediate Similarity	0.7578	NPC211218
Intermediate Similarity	0.7565	NPC213730
Intermediate Similarity	0.7563	NPC97811
Intermediate Similarity	0.7545	NPC280347
Intermediate Similarity	0.7545	NPC177420
Intermediate Similarity	0.7545	NPC318325
Intermediate Similarity	0.7545	NPC242240
Intermediate Similarity	0.7545	NPC123273
Intermediate Similarity	0.7544	NPC474073
Intermediate Similarity	0.7541	NPC59387
Intermediate Similarity	0.7541	NPC26524
Intermediate Similarity	0.7523	NPC23167
Intermediate Similarity	0.75	NPC82963
Intermediate Similarity	0.75	NPC24777
Intermediate Similarity	0.75	NPC91461
Intermediate Similarity	0.75	NPC7686
Intermediate Similarity	0.75	NPC298486
Intermediate Similarity	0.75	NPC40258
Intermediate Similarity	0.748	NPC142599
Intermediate Similarity	0.7477	NPC55561
Intermediate Similarity	0.7466	NPC37205
Intermediate Similarity	0.7466	NPC160931
Intermediate Similarity	0.7463	NPC267237
Intermediate Similarity	0.7458	NPC154899
Intermediate Similarity	0.7458	NPC233396
Intermediate Similarity	0.7442	NPC13020
Intermediate Similarity	0.7442	NPC140359
Intermediate Similarity	0.7442	NPC328267
Intermediate Similarity	0.744	NPC311737
Intermediate Similarity	0.744	NPC38458
Intermediate Similarity	0.7431	NPC197783
Intermediate Similarity	0.7424	NPC271808
Intermediate Similarity	0.7422	NPC27581
Intermediate Similarity	0.7407	NPC470441
Intermediate Similarity	0.7402	NPC321133
Intermediate Similarity	0.7395	NPC135464
Intermediate Similarity	0.7395	NPC92623
Intermediate Similarity	0.7391	NPC469360
Intermediate Similarity	0.7391	NPC251439
Intermediate Similarity	0.7388	NPC33338
Intermediate Similarity	0.7388	NPC302171
Intermediate Similarity	0.7388	NPC149379
Intermediate Similarity	0.7388	NPC300020
Intermediate Similarity	0.7387	NPC258219
Intermediate Similarity	0.7385	NPC171372
Intermediate Similarity	0.7381	NPC142638
Intermediate Similarity	0.7381	NPC317784
Intermediate Similarity	0.7373	NPC12278
Intermediate Similarity	0.7368	NPC474087
Intermediate Similarity	0.7368	NPC26244
Intermediate Similarity	0.7364	NPC184169
Intermediate Similarity	0.7355	NPC65855
Intermediate Similarity	0.7355	NPC292758
Intermediate Similarity	0.735	NPC471578
Intermediate Similarity	0.735	NPC101025
Intermediate Similarity	0.7344	NPC56634
Intermediate Similarity	0.7339	NPC248817
Intermediate Similarity	0.7339	NPC175313
Intermediate Similarity	0.7333	NPC305603
Intermediate Similarity	0.7333	NPC61033
Intermediate Similarity	0.7333	NPC251306
Intermediate Similarity	0.7333	NPC186469
Intermediate Similarity	0.7328	NPC80027
Intermediate Similarity	0.7323	NPC319950
Intermediate Similarity	0.7323	NPC43275
Intermediate Similarity	0.7319	NPC197921
Intermediate Similarity	0.7313	NPC326966
Intermediate Similarity	0.7311	NPC471350
Intermediate Similarity	0.7308	NPC318777
Intermediate Similarity	0.7304	NPC473388
Intermediate Similarity	0.7299	NPC473052
Intermediate Similarity	0.7299	NPC473055
Intermediate Similarity	0.7295	NPC475018
Intermediate Similarity	0.7293	NPC325651
Intermediate Similarity	0.7288	NPC305205
Intermediate Similarity	0.7287	NPC142577
Intermediate Similarity	0.7281	NPC316301
Intermediate Similarity	0.7281	NPC151715
Intermediate Similarity	0.7281	NPC27323
Intermediate Similarity	0.728	NPC101139
Intermediate Similarity	0.7273	NPC317305
Intermediate Similarity	0.7273	NPC218323
Intermediate Similarity	0.7266	NPC91953
Intermediate Similarity	0.7265	NPC294741
Intermediate Similarity	0.7265	NPC130103
Intermediate Similarity	0.7257	NPC304541
Intermediate Similarity	0.7257	NPC45040
Intermediate Similarity	0.7257	NPC270547
Intermediate Similarity	0.7248	NPC124436
Intermediate Similarity	0.7248	NPC265146
Intermediate Similarity	0.7246	NPC322526
Intermediate Similarity	0.7246	NPC48202
Intermediate Similarity	0.7246	NPC41473
Intermediate Similarity	0.7246	NPC14600
Intermediate Similarity	0.7246	NPC204848
Intermediate Similarity	0.7246	NPC312770
Intermediate Similarity	0.7246	NPC160607
Intermediate Similarity	0.7239	NPC262641
Intermediate Similarity	0.7232	NPC98772
Intermediate Similarity	0.7218	NPC17374
Intermediate Similarity	0.7214	NPC326241
Intermediate Similarity	0.7213	NPC306045
Intermediate Similarity	0.7213	NPC473524
Intermediate Similarity	0.7213	NPC265211
Intermediate Similarity	0.7209	NPC326079
Intermediate Similarity	0.7209	NPC284078
Intermediate Similarity	0.7209	NPC318357
Intermediate Similarity	0.7207	NPC407
Intermediate Similarity	0.7207	NPC307235
Intermediate Similarity	0.7203	NPC110764
Intermediate Similarity	0.72	NPC12656
Intermediate Similarity	0.72	NPC115803
Intermediate Similarity	0.7194	NPC170170
Intermediate Similarity	0.7194	NPC219233
Intermediate Similarity	0.7194	NPC211468
Intermediate Similarity	0.7194	NPC150712
Intermediate Similarity	0.7188	NPC268572
Intermediate Similarity	0.7179	NPC92730
Intermediate Similarity	0.7179	NPC100870

Drug Structure

NPD16 OpenBabel08201723022D 43 42 0 0 1 0 0 0 0 0999 V2000 6.6962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.0000 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 -6.5000 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 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -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 3 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 N 0 0 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 1.3660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 -1.1340 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 8 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 31 35 1 0 0 0 0 31 42 1 0 0 0 0 32 35 1 0 0 0 0 32 43 1 0 0 0 0 33 35 2 0 0 0 0 34 35 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	209.14
ALogP	-1.8929
MLogP	2.45
XLogP	1.814
HDA	2
HBD	3
Rotatable Bonds	9
TPSA	52.49
RO5 Violation	0