NPASS drugs

Drug Information

Drug ID:	NPD2609
Drug Name:	Atropine Sulfate
Molecular Formula:	C17H23NO3.H2O4S
Canonical SMILES:	OS(=O)(=O)O.OCC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C
Standard InCHI:	InChI=1S/C17H23NO3.H2O4S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t13-,14+,15+,16?;
Standard InCHIKey:	VJFQPODMEGSXHC-RIMUKSHESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2609

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	76
0.1-0.2	405
0.2-0.3	1044
0.3-0.4	3560
0.4-0.5	13834
0.5-0.6	10689
0.6-0.7	1186
0.7-0.8	83
0.8-0.85	3
0.85-0.9	2
0.9-0.95	3
0.95-1	5

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	1.0	NPC213126
High Similarity	1.0	NPC317474
High Similarity	1.0	NPC291027
High Similarity	1.0	NPC84281
High Similarity	1.0	NPC169485
High Similarity	0.9421	NPC69496
High Similarity	0.9194	NPC245836
High Similarity	0.9194	NPC233910
High Similarity	0.878	NPC474847
High Similarity	0.871	NPC65310
Intermediate Similarity	0.822	NPC158854
Intermediate Similarity	0.8195	NPC281104
Intermediate Similarity	0.8095	NPC26285
Intermediate Similarity	0.7829	NPC285394
Intermediate Similarity	0.7795	NPC80150
Intermediate Similarity	0.768	NPC188010
Intermediate Similarity	0.7647	NPC19136
Intermediate Similarity	0.763	NPC313663
Intermediate Similarity	0.7623	NPC65855
Intermediate Similarity	0.7623	NPC292758
Intermediate Similarity	0.7519	NPC478016
Intermediate Similarity	0.7519	NPC478014
Intermediate Similarity	0.7519	NPC190663
Intermediate Similarity	0.7519	NPC478015
Intermediate Similarity	0.7518	NPC260045
Intermediate Similarity	0.7518	NPC475318
Intermediate Similarity	0.7518	NPC49577
Intermediate Similarity	0.7518	NPC90194
Intermediate Similarity	0.7518	NPC474855
Intermediate Similarity	0.7518	NPC474811
Intermediate Similarity	0.7518	NPC476102
Intermediate Similarity	0.7518	NPC9687
Intermediate Similarity	0.7518	NPC151706
Intermediate Similarity	0.7518	NPC79465
Intermediate Similarity	0.7518	NPC273907
Intermediate Similarity	0.7518	NPC475598
Intermediate Similarity	0.7518	NPC293377
Intermediate Similarity	0.7518	NPC118099
Intermediate Similarity	0.7518	NPC76785
Intermediate Similarity	0.7518	NPC474787
Intermediate Similarity	0.75	NPC310467
Intermediate Similarity	0.7448	NPC162104
Intermediate Similarity	0.7422	NPC169328
Intermediate Similarity	0.7413	NPC145113
Intermediate Similarity	0.7405	NPC160493
Intermediate Similarity	0.7376	NPC57976
Intermediate Similarity	0.7376	NPC161069
Intermediate Similarity	0.7368	NPC47667
Intermediate Similarity	0.7347	NPC68967
Intermediate Similarity	0.7333	NPC103605
Intermediate Similarity	0.7333	NPC81092
Intermediate Similarity	0.7324	NPC471516
Intermediate Similarity	0.7324	NPC476978
Intermediate Similarity	0.7305	NPC263493
Intermediate Similarity	0.7305	NPC269398
Intermediate Similarity	0.7292	NPC225648
Intermediate Similarity	0.7292	NPC329761
Intermediate Similarity	0.7252	NPC477061
Intermediate Similarity	0.7252	NPC45777
Intermediate Similarity	0.7236	NPC329705
Intermediate Similarity	0.7236	NPC474111
Intermediate Similarity	0.7227	NPC322598
Intermediate Similarity	0.7227	NPC271475
Intermediate Similarity	0.7172	NPC138775
Intermediate Similarity	0.7154	NPC476198
Intermediate Similarity	0.7153	NPC209509
Intermediate Similarity	0.7153	NPC5620
Intermediate Similarity	0.7143	NPC477767
Intermediate Similarity	0.7113	NPC163392
Intermediate Similarity	0.7113	NPC239762
Intermediate Similarity	0.7105	NPC322387
Intermediate Similarity	0.7092	NPC478140
Intermediate Similarity	0.7092	NPC471265
Intermediate Similarity	0.7092	NPC471264
Intermediate Similarity	0.709	NPC35996
Intermediate Similarity	0.7069	NPC86670
Intermediate Similarity	0.7069	NPC274455
Intermediate Similarity	0.7069	NPC70940
Intermediate Similarity	0.7044	NPC476441
Intermediate Similarity	0.7042	NPC92784
Intermediate Similarity	0.7042	NPC476133
Intermediate Similarity	0.7042	NPC178662
Intermediate Similarity	0.7042	NPC470884
Intermediate Similarity	0.7042	NPC98424
Intermediate Similarity	0.7025	NPC12730
Intermediate Similarity	0.7016	NPC67043
Intermediate Similarity	0.7016	NPC321670
Intermediate Similarity	0.7016	NPC167336
Intermediate Similarity	0.7014	NPC251439
Intermediate Similarity	0.7009	NPC141607
Intermediate Similarity	0.7009	NPC187725
Intermediate Similarity	0.7007	NPC105114
Intermediate Similarity	0.7007	NPC71933
Intermediate Similarity	0.7007	NPC239990
Intermediate Similarity	0.7007	NPC89923
Intermediate Similarity	0.7007	NPC152850
Remote Similarity	0.6993	NPC46098
Remote Similarity	0.6993	NPC268841
Remote Similarity	0.6993	NPC307357
Remote Similarity	0.6985	NPC317163
Remote Similarity	0.6983	NPC9822
Remote Similarity	0.6974	NPC29285
Remote Similarity	0.6972	NPC127741
Remote Similarity	0.697	NPC237420
Remote Similarity	0.697	NPC314992
Remote Similarity	0.6967	NPC214200
Remote Similarity	0.6967	NPC228400
Remote Similarity	0.6963	NPC175726
Remote Similarity	0.6963	NPC474082
Remote Similarity	0.6963	NPC108286
Remote Similarity	0.6963	NPC6975
Remote Similarity	0.6959	NPC94602
Remote Similarity	0.6959	NPC129666
Remote Similarity	0.6959	NPC2501
Remote Similarity	0.6957	NPC213969
Remote Similarity	0.6957	NPC165726
Remote Similarity	0.6957	NPC116057
Remote Similarity	0.695	NPC248283
Remote Similarity	0.6934	NPC136453
Remote Similarity	0.6933	NPC122590
Remote Similarity	0.693	NPC294134
Remote Similarity	0.6929	NPC246913
Remote Similarity	0.6928	NPC153694
Remote Similarity	0.6928	NPC211525
Remote Similarity	0.6923	NPC84288
Remote Similarity	0.6911	NPC474820
Remote Similarity	0.6911	NPC475978
Remote Similarity	0.6905	NPC20485
Remote Similarity	0.6897	NPC139326
Remote Similarity	0.6889	NPC252878
Remote Similarity	0.6884	NPC319766
Remote Similarity	0.6884	NPC305717
Remote Similarity	0.6883	NPC133817
Remote Similarity	0.6883	NPC263709
Remote Similarity	0.6883	NPC310403
Remote Similarity	0.6883	NPC97380
Remote Similarity	0.6883	NPC243673
Remote Similarity	0.6883	NPC148468
Remote Similarity	0.6883	NPC476443
Remote Similarity	0.6883	NPC63210
Remote Similarity	0.6879	NPC287401
Remote Similarity	0.6871	NPC314358
Remote Similarity	0.6864	NPC317645
Remote Similarity	0.6863	NPC297145
Remote Similarity	0.6863	NPC197743
Remote Similarity	0.6861	NPC4974
Remote Similarity	0.6861	NPC477249
Remote Similarity	0.6861	NPC477248
Remote Similarity	0.686	NPC293628
Remote Similarity	0.686	NPC122493
Remote Similarity	0.686	NPC10781
Remote Similarity	0.686	NPC324569
Remote Similarity	0.6857	NPC157311
Remote Similarity	0.6855	NPC160382
Remote Similarity	0.6846	NPC172525
Remote Similarity	0.6838	NPC46427
Remote Similarity	0.6838	NPC231591
Remote Similarity	0.6835	NPC469666
Remote Similarity	0.6835	NPC472413
Remote Similarity	0.6833	NPC206764
Remote Similarity	0.6831	NPC477680
Remote Similarity	0.6829	NPC94487
Remote Similarity	0.6828	NPC150712
Remote Similarity	0.6825	NPC475905
Remote Similarity	0.6825	NPC142326
Remote Similarity	0.6825	NPC193640
Remote Similarity	0.6825	NPC94751
Remote Similarity	0.6825	NPC25385
Remote Similarity	0.6824	NPC135121
Remote Similarity	0.6822	NPC269340
Remote Similarity	0.6818	NPC2265
Remote Similarity	0.6815	NPC52059
Remote Similarity	0.6815	NPC202521
Remote Similarity	0.6815	NPC472106
Remote Similarity	0.6815	NPC470069
Remote Similarity	0.6813	NPC476425
Remote Similarity	0.6809	NPC8761
Remote Similarity	0.6809	NPC44805
Remote Similarity	0.6803	NPC313867
Remote Similarity	0.6803	NPC316008
Remote Similarity	0.6795	NPC476750
Remote Similarity	0.6794	NPC33742
Remote Similarity	0.6788	NPC138798
Remote Similarity	0.6788	NPC236981
Remote Similarity	0.6788	NPC307020
Remote Similarity	0.6781	NPC176226
Remote Similarity	0.6779	NPC240848
Remote Similarity	0.6774	NPC474112
Remote Similarity	0.6769	NPC273814
Remote Similarity	0.6769	NPC474584
Remote Similarity	0.6759	NPC476259
Remote Similarity	0.6757	NPC297322
Remote Similarity	0.6757	NPC262077
Remote Similarity	0.6754	NPC270507
Remote Similarity	0.6754	NPC285773
Remote Similarity	0.6754	NPC288903
Remote Similarity	0.6754	NPC44830
Remote Similarity	0.6752	NPC329064
Remote Similarity	0.6748	NPC476042
Remote Similarity	0.6746	NPC474307

Drug Structure

NPD2609 OpenBabel08211702172D 29 30 0 0 1 0 0 0 0 0999 V2000 2.6585 -2.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6499 -3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6499 -2.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 -3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -2.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 -2.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 -0.7244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8984 -2.0334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5532 -0.7826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1487 -1.9254 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1487 -0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 -1.7244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -3.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 -0.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -0.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0566 -0.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0939 -1.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0566 -2.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0192 -1.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0566 -1.9254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 -3.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8903 -0.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -1.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 7 1 6 0 0 0 13 18 1 0 0 0 0 14 8 1 6 0 0 0 14 18 1 0 0 0 0 15 21 1 6 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 27 1 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 29 1 0 0 0 0 24 26 2 0 0 0 0 25 26 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	289.17
ALogP	-1.8722
MLogP	2.89
XLogP	3.538
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	49.77
RO5 Violation	0