NPASS drugs

Drug Information

Drug ID:	NPD4253
Drug Name:	Hexocyclium Methylsulfate
Molecular Formula:	C20H33N2O.CH4O4S
Canonical SMILES:	C[N+]1(C)CCN(CC1)CC(c1ccccc1)(C1CCCCC1)O.COS(=O)(=O)[O-]
Standard InCHI:	InChI=1S/C20H33N2O.CH4O4S/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5-6(2,3)4/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
Standard InCHIKey:	NSILVESQCSUIAJ-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4253

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	106
0.1-0.2	755
0.2-0.3	2313
0.3-0.4	8936
0.4-0.5	11999
0.5-0.6	5743
0.6-0.7	963
0.7-0.8	71
0.8-0.85	4
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	0.8288	NPC292758
Intermediate Similarity	0.8288	NPC65855
Intermediate Similarity	0.8056	NPC228400
Intermediate Similarity	0.8056	NPC214200
Intermediate Similarity	0.7869	NPC307020
Intermediate Similarity	0.7658	NPC327226
Intermediate Similarity	0.7522	NPC150254
Intermediate Similarity	0.7522	NPC304761
Intermediate Similarity	0.7522	NPC147000
Intermediate Similarity	0.7522	NPC226778
Intermediate Similarity	0.748	NPC268763
Intermediate Similarity	0.748	NPC8305
Intermediate Similarity	0.748	NPC66177
Intermediate Similarity	0.7419	NPC109151
Intermediate Similarity	0.7411	NPC316797
Intermediate Similarity	0.7411	NPC155847
Intermediate Similarity	0.7411	NPC289381
Intermediate Similarity	0.7398	NPC326232
Intermediate Similarity	0.7398	NPC321133
Intermediate Similarity	0.7385	NPC313663
Intermediate Similarity	0.7364	NPC259665
Intermediate Similarity	0.7364	NPC126859
Intermediate Similarity	0.7364	NPC89769
Intermediate Similarity	0.7353	NPC133050
Intermediate Similarity	0.7344	NPC469666
Intermediate Similarity	0.7308	NPC257390
Intermediate Similarity	0.7304	NPC211551
Intermediate Similarity	0.7302	NPC285394
Intermediate Similarity	0.7297	NPC33168
Intermediate Similarity	0.7293	NPC316906
Intermediate Similarity	0.7288	NPC474149
Intermediate Similarity	0.7287	NPC124802
Intermediate Similarity	0.7273	NPC20142
Intermediate Similarity	0.7273	NPC215351
Intermediate Similarity	0.7238	NPC474354
Intermediate Similarity	0.7232	NPC164514
Intermediate Similarity	0.7232	NPC303611
Intermediate Similarity	0.7232	NPC290515
Intermediate Similarity	0.7232	NPC108606
Intermediate Similarity	0.7232	NPC226096
Intermediate Similarity	0.7213	NPC470544
Intermediate Similarity	0.7203	NPC24777
Intermediate Similarity	0.717	NPC474211
Intermediate Similarity	0.7154	NPC470545
Intermediate Similarity	0.7143	NPC95429
Intermediate Similarity	0.7143	NPC168855
Intermediate Similarity	0.7131	NPC317254
Intermediate Similarity	0.7121	NPC3202
Intermediate Similarity	0.7097	NPC470546
Intermediate Similarity	0.7073	NPC82963
Intermediate Similarity	0.7068	NPC132847
Intermediate Similarity	0.7064	NPC172128
Intermediate Similarity	0.7059	NPC258056
Intermediate Similarity	0.7059	NPC476989
Intermediate Similarity	0.7054	NPC25565
Intermediate Similarity	0.7049	NPC118202
Intermediate Similarity	0.7034	NPC142297
Intermediate Similarity	0.7016	NPC311737
Intermediate Similarity	0.7016	NPC38458
Intermediate Similarity	0.7015	NPC151706
Intermediate Similarity	0.7015	NPC293377
Intermediate Similarity	0.7015	NPC260045
Intermediate Similarity	0.7015	NPC79465
Intermediate Similarity	0.7015	NPC76785
Intermediate Similarity	0.7015	NPC90194
Intermediate Similarity	0.7015	NPC474811
Intermediate Similarity	0.7015	NPC474787
Intermediate Similarity	0.7015	NPC273907
Intermediate Similarity	0.7015	NPC474855
Intermediate Similarity	0.7015	NPC118099
Intermediate Similarity	0.7015	NPC475318
Intermediate Similarity	0.7015	NPC475598
Intermediate Similarity	0.7015	NPC49577
Intermediate Similarity	0.7015	NPC9687
Intermediate Similarity	0.7015	NPC476102
Remote Similarity	0.6992	NPC149379
Remote Similarity	0.6991	NPC473501
Remote Similarity	0.6991	NPC311242
Remote Similarity	0.6991	NPC475439
Remote Similarity	0.6983	NPC19856
Remote Similarity	0.6981	NPC304538
Remote Similarity	0.6975	NPC96224
Remote Similarity	0.6975	NPC24101
Remote Similarity	0.6972	NPC1793
Remote Similarity	0.6967	NPC474544
Remote Similarity	0.6967	NPC1986
Remote Similarity	0.6964	NPC303045
Remote Similarity	0.6964	NPC161972
Remote Similarity	0.6964	NPC58674
Remote Similarity	0.6957	NPC469457
Remote Similarity	0.6949	NPC231705
Remote Similarity	0.6947	NPC40488
Remote Similarity	0.6944	NPC198747
Remote Similarity	0.694	NPC474473
Remote Similarity	0.6929	NPC273830
Remote Similarity	0.6929	NPC71684
Remote Similarity	0.6923	NPC328178
Remote Similarity	0.6909	NPC209764
Remote Similarity	0.6909	NPC141139
Remote Similarity	0.6909	NPC121872
Remote Similarity	0.6909	NPC74936
Remote Similarity	0.6909	NPC78041
Remote Similarity	0.6909	NPC159178
Remote Similarity	0.6909	NPC471307
Remote Similarity	0.6905	NPC283760
Remote Similarity	0.6897	NPC51015
Remote Similarity	0.6887	NPC477770
Remote Similarity	0.6855	NPC213
Remote Similarity	0.6855	NPC10286
Remote Similarity	0.6852	NPC203076
Remote Similarity	0.6852	NPC93843
Remote Similarity	0.6847	NPC470926
Remote Similarity	0.6842	NPC473388
Remote Similarity	0.6838	NPC178902
Remote Similarity	0.6833	NPC153690
Remote Similarity	0.6818	NPC470877
Remote Similarity	0.6809	NPC16188
Remote Similarity	0.6797	NPC316896
Remote Similarity	0.6794	NPC65310
Remote Similarity	0.6792	NPC99394
Remote Similarity	0.6792	NPC87299
Remote Similarity	0.6792	NPC329319
Remote Similarity	0.6792	NPC103326
Remote Similarity	0.6786	NPC265521
Remote Similarity	0.678	NPC88267
Remote Similarity	0.678	NPC113326
Remote Similarity	0.678	NPC194390
Remote Similarity	0.678	NPC224610
Remote Similarity	0.6774	NPC33742
Remote Similarity	0.6765	NPC189371
Remote Similarity	0.6759	NPC3210
Remote Similarity	0.6754	NPC26244
Remote Similarity	0.6754	NPC32714
Remote Similarity	0.6752	NPC318154
Remote Similarity	0.675	NPC472979
Remote Similarity	0.675	NPC27252
Remote Similarity	0.675	NPC472980
Remote Similarity	0.6746	NPC137096
Remote Similarity	0.6744	NPC84281
Remote Similarity	0.6744	NPC252878
Remote Similarity	0.6744	NPC169485
Remote Similarity	0.6744	NPC317474
Remote Similarity	0.6744	NPC213126
Remote Similarity	0.6744	NPC291027
Remote Similarity	0.6742	NPC305717
Remote Similarity	0.6739	NPC153007
Remote Similarity	0.6736	NPC233702
Remote Similarity	0.6729	NPC172984
Remote Similarity	0.6726	NPC210497
Remote Similarity	0.6726	NPC147284
Remote Similarity	0.6726	NPC162314
Remote Similarity	0.6726	NPC471309
Remote Similarity	0.6726	NPC3358
Remote Similarity	0.6726	NPC306884
Remote Similarity	0.6726	NPC94139
Remote Similarity	0.6724	NPC125732
Remote Similarity	0.6723	NPC243601
Remote Similarity	0.6723	NPC473418
Remote Similarity	0.672	NPC101139
Remote Similarity	0.6719	NPC476990
Remote Similarity	0.6718	NPC477248
Remote Similarity	0.6718	NPC477249
Remote Similarity	0.6713	NPC254798
Remote Similarity	0.6698	NPC117180
Remote Similarity	0.6696	NPC216520
Remote Similarity	0.6696	NPC226438
Remote Similarity	0.6696	NPC55561
Remote Similarity	0.6696	NPC132271
Remote Similarity	0.6696	NPC82664
Remote Similarity	0.6696	NPC292730
Remote Similarity	0.6695	NPC68055
Remote Similarity	0.6694	NPC35850
Remote Similarity	0.6694	NPC276949
Remote Similarity	0.6693	NPC220698
Remote Similarity	0.6692	NPC17374
Remote Similarity	0.6692	NPC46427
Remote Similarity	0.6692	NPC473322
Remote Similarity	0.6691	NPC150712
Remote Similarity	0.6691	NPC325568
Remote Similarity	0.6667	NPC202521
Remote Similarity	0.6667	NPC191215
Remote Similarity	0.6667	NPC473922
Remote Similarity	0.6667	NPC473491
Remote Similarity	0.6667	NPC199567
Remote Similarity	0.6667	NPC271274
Remote Similarity	0.6667	NPC76938
Remote Similarity	0.6667	NPC266741
Remote Similarity	0.6667	NPC151715
Remote Similarity	0.6667	NPC274089
Remote Similarity	0.6667	NPC269340
Remote Similarity	0.6642	NPC69496
Remote Similarity	0.6641	NPC222466
Remote Similarity	0.6641	NPC43275
Remote Similarity	0.6639	NPC158854
Remote Similarity	0.6638	NPC225464
Remote Similarity	0.6637	NPC304541
Remote Similarity	0.6636	NPC211237
Remote Similarity	0.6636	NPC14326
Remote Similarity	0.6636	NPC473031
Remote Similarity	0.6636	NPC475199

Drug Structure

NPD4253 OpenBabel08211704332D 30 31 0 0 1 0 0 0 0 0999 V2000 1.0345 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3555 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7575 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3555 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6235 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6235 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0254 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2575 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8555 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3555 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3555 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3555 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3555 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3555 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 -0.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 23 30 1 0 0 0 0 24 28 1 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 28 29 1 0 0 0 0 M CHG 2 22 1 25 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	317.26
ALogP	-2.5722
MLogP	3.33
XLogP	4.19
HDA	2
HBD	1
Rotatable Bonds	7
TPSA	23.47
RO5 Violation	0