NPASS drugs

Drug Information

Drug ID:	NPD2628
Drug Name:	Methylhomatropine
Molecular Formula:	C17H24NO3
Canonical SMILES:	OC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C
Standard InCHI:	InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14+,15+,16?
Standard InCHIKey:	WKWOJBUWWZTUQV-SPUOUPEWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2628

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	82
0.1-0.2	433
0.2-0.3	1260
0.3-0.4	4415
0.4-0.5	11034
0.5-0.6	11783
0.6-0.7	1796
0.7-0.8	74
0.8-0.85	6
0.85-0.9	6
0.9-0.95	0
0.95-1	1

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	NPC65310
High Similarity	0.88	NPC474847
High Similarity	0.871	NPC291027
High Similarity	0.871	NPC317474
High Similarity	0.871	NPC84281
High Similarity	0.871	NPC213126
High Similarity	0.871	NPC169485
Intermediate Similarity	0.8413	NPC26285
Intermediate Similarity	0.8244	NPC69496
Intermediate Similarity	0.814	NPC285394
Intermediate Similarity	0.806	NPC233910
Intermediate Similarity	0.806	NPC245836
Intermediate Similarity	0.8051	NPC160382
Intermediate Similarity	0.7951	NPC292758
Intermediate Similarity	0.7951	NPC65855
Intermediate Similarity	0.7826	NPC281104
Intermediate Similarity	0.781	NPC475318
Intermediate Similarity	0.781	NPC475598
Intermediate Similarity	0.781	NPC79465
Intermediate Similarity	0.781	NPC76785
Intermediate Similarity	0.781	NPC474787
Intermediate Similarity	0.781	NPC474855
Intermediate Similarity	0.781	NPC151706
Intermediate Similarity	0.781	NPC260045
Intermediate Similarity	0.781	NPC474811
Intermediate Similarity	0.781	NPC90194
Intermediate Similarity	0.781	NPC9687
Intermediate Similarity	0.781	NPC273907
Intermediate Similarity	0.781	NPC49577
Intermediate Similarity	0.781	NPC118099
Intermediate Similarity	0.781	NPC476102
Intermediate Similarity	0.781	NPC293377
Intermediate Similarity	0.7712	NPC210529
Intermediate Similarity	0.7712	NPC160548
Intermediate Similarity	0.7712	NPC175852
Intermediate Similarity	0.7664	NPC313663
Intermediate Similarity	0.7661	NPC158854
Intermediate Similarity	0.7535	NPC251439
Intermediate Similarity	0.7438	NPC214200
Intermediate Similarity	0.7438	NPC228400
Intermediate Similarity	0.7424	NPC190663
Intermediate Similarity	0.7313	NPC160493
Intermediate Similarity	0.7308	NPC35345
Intermediate Similarity	0.7279	NPC4974
Intermediate Similarity	0.7266	NPC158282
Intermediate Similarity	0.7248	NPC162104
Intermediate Similarity	0.7246	NPC165726
Intermediate Similarity	0.7246	NPC213969
Intermediate Similarity	0.7246	NPC469666
Intermediate Similarity	0.7214	NPC45191
Intermediate Similarity	0.7211	NPC145113
Intermediate Similarity	0.7206	NPC471466
Intermediate Similarity	0.7203	NPC317645
Intermediate Similarity	0.7174	NPC305717
Intermediate Similarity	0.7164	NPC476183
Intermediate Similarity	0.7164	NPC80150
Intermediate Similarity	0.7153	NPC57607
Intermediate Similarity	0.7152	NPC68967
Intermediate Similarity	0.7132	NPC269340
Intermediate Similarity	0.7123	NPC204546
Intermediate Similarity	0.712	NPC19136
Intermediate Similarity	0.7111	NPC476281
Intermediate Similarity	0.7111	NPC476184
Intermediate Similarity	0.7103	NPC269398
Intermediate Similarity	0.7103	NPC263493
Intermediate Similarity	0.7077	NPC48525
Intermediate Similarity	0.7075	NPC209509
Intermediate Similarity	0.7054	NPC476003
Intermediate Similarity	0.705	NPC210950
Intermediate Similarity	0.705	NPC199738
Intermediate Similarity	0.7045	NPC210531
Intermediate Similarity	0.7031	NPC281604
Intermediate Similarity	0.7023	NPC172525
Intermediate Similarity	0.7023	NPC474363
Intermediate Similarity	0.7015	NPC237420
Intermediate Similarity	0.7014	NPC471265
Intermediate Similarity	0.7014	NPC471264
Intermediate Similarity	0.7014	NPC127741
Intermediate Similarity	0.7014	NPC6570
Intermediate Similarity	0.7008	NPC136962
Intermediate Similarity	0.7007	NPC469927
Intermediate Similarity	0.7007	NPC35996
Intermediate Similarity	0.7007	NPC476278
Intermediate Similarity	0.7	NPC89831
Intermediate Similarity	0.7	NPC81092
Intermediate Similarity	0.7	NPC103605
Intermediate Similarity	0.7	NPC474314
Remote Similarity	0.6992	NPC322598
Remote Similarity	0.6985	NPC56634
Remote Similarity	0.6984	NPC147000
Remote Similarity	0.6984	NPC150254
Remote Similarity	0.6984	NPC226778
Remote Similarity	0.6984	NPC304761
Remote Similarity	0.698	NPC225648
Remote Similarity	0.698	NPC329761
Remote Similarity	0.6978	NPC136453
Remote Similarity	0.6977	NPC326187
Remote Similarity	0.6975	NPC129624
Remote Similarity	0.6972	NPC257390
Remote Similarity	0.697	NPC469509
Remote Similarity	0.6966	NPC178662
Remote Similarity	0.6966	NPC476133
Remote Similarity	0.6966	NPC92784
Remote Similarity	0.6966	NPC98424
Remote Similarity	0.6966	NPC470884
Remote Similarity	0.6962	NPC469479
Remote Similarity	0.6957	NPC476241
Remote Similarity	0.6957	NPC236981
Remote Similarity	0.6957	NPC476260
Remote Similarity	0.6957	NPC307020
Remote Similarity	0.6953	NPC156648
Remote Similarity	0.694	NPC169328
Remote Similarity	0.6939	NPC57976
Remote Similarity	0.6934	NPC474862
Remote Similarity	0.6934	NPC142577
Remote Similarity	0.6933	NPC471820
Remote Similarity	0.6933	NPC471821
Remote Similarity	0.6929	NPC476353
Remote Similarity	0.6929	NPC89923
Remote Similarity	0.6929	NPC476198
Remote Similarity	0.6929	NPC239990
Remote Similarity	0.6929	NPC71933
Remote Similarity	0.6929	NPC105114
Remote Similarity	0.6929	NPC152850
Remote Similarity	0.6918	NPC46098
Remote Similarity	0.6918	NPC307357
Remote Similarity	0.6918	NPC268841
Remote Similarity	0.6914	NPC26108
Remote Similarity	0.6909	NPC329816
Remote Similarity	0.6906	NPC476179
Remote Similarity	0.6906	NPC47667
Remote Similarity	0.6906	NPC477249
Remote Similarity	0.6906	NPC477248
Remote Similarity	0.6906	NPC476125
Remote Similarity	0.6903	NPC297145
Remote Similarity	0.6903	NPC197743
Remote Similarity	0.6899	NPC158900
Remote Similarity	0.6899	NPC31274
Remote Similarity	0.6899	NPC63931
Remote Similarity	0.6897	NPC68865
Remote Similarity	0.6897	NPC109580
Remote Similarity	0.6894	NPC474544
Remote Similarity	0.6894	NPC1986
Remote Similarity	0.6889	NPC310467
Remote Similarity	0.6889	NPC314992
Remote Similarity	0.6887	NPC94602
Remote Similarity	0.6887	NPC132771
Remote Similarity	0.6884	NPC108286
Remote Similarity	0.6879	NPC472707
Remote Similarity	0.6879	NPC296712
Remote Similarity	0.6875	NPC475203
Remote Similarity	0.6875	NPC472315
Remote Similarity	0.6875	NPC472316
Remote Similarity	0.6875	NPC474376
Remote Similarity	0.6871	NPC150712
Remote Similarity	0.6867	NPC135121
Remote Similarity	0.6857	NPC79608
Remote Similarity	0.6855	NPC290515
Remote Similarity	0.6855	NPC226096
Remote Similarity	0.6855	NPC164514
Remote Similarity	0.6855	NPC108606
Remote Similarity	0.6855	NPC303611
Remote Similarity	0.6853	NPC275538
Remote Similarity	0.6852	NPC137627
Remote Similarity	0.685	NPC171831
Remote Similarity	0.685	NPC249067
Remote Similarity	0.685	NPC242913
Remote Similarity	0.685	NPC280616
Remote Similarity	0.6846	NPC24777
Remote Similarity	0.6846	NPC477217
Remote Similarity	0.6846	NPC5620
Remote Similarity	0.6846	NPC201244
Remote Similarity	0.6838	NPC319950
Remote Similarity	0.6835	NPC138798
Remote Similarity	0.6835	NPC14141
Remote Similarity	0.6832	NPC475204
Remote Similarity	0.6832	NPC474858
Remote Similarity	0.6832	NPC475123
Remote Similarity	0.6831	NPC301857
Remote Similarity	0.6828	NPC473360
Remote Similarity	0.6826	NPC473562
Remote Similarity	0.6825	NPC327226
Remote Similarity	0.6824	NPC161069
Remote Similarity	0.6822	NPC277788
Remote Similarity	0.6818	NPC272524
Remote Similarity	0.6806	NPC470392
Remote Similarity	0.68	NPC262077
Remote Similarity	0.68	NPC12730
Remote Similarity	0.6797	NPC472919
Remote Similarity	0.6797	NPC214239
Remote Similarity	0.6797	NPC211551
Remote Similarity	0.6797	NPC67043
Remote Similarity	0.6792	NPC26353
Remote Similarity	0.6791	NPC188010
Remote Similarity	0.6791	NPC101139
Remote Similarity	0.6786	NPC246166
Remote Similarity	0.6783	NPC157311
Remote Similarity	0.6779	NPC476978
Remote Similarity	0.6774	NPC476268
Remote Similarity	0.6774	NPC289201

Drug Structure

NPD2628 OpenBabel08211702172D 22 24 0 0 1 0 0 0 0 0999 V2000 3.1521 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -1.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4954 -0.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 -1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 -0.6649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2065 -1.9739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8613 -0.7231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8256 -0.4767 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6512 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 -1.6649 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8256 -1.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 0.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4769 -0.4767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 -1.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 8 1 6 0 0 0 13 18 1 0 0 0 0 14 9 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 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 M CHG 1 18 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	290.18
ALogP	-3.251
MLogP	2.89
XLogP	3
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	46.53
RO5 Violation	0