NPASS drugs

Drug Information

Drug ID:	NPD4807
Drug Name:	Oxyphenonium
Molecular Formula:	C21H34NO3
Canonical SMILES:	CC[N+](CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)(CC)C
Standard InCHI:	InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1
Standard InCHIKey:	GFRUPHOKLBPHTQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4807

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	83
0.1-0.2	437
0.2-0.3	1290
0.3-0.4	3614
0.4-0.5	10456
0.5-0.6	12283
0.6-0.7	2609
0.7-0.8	116
0.8-0.85	2
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	0.8268	NPC65310
Intermediate Similarity	0.8017	NPC160382
Intermediate Similarity	0.7761	NPC313663
Intermediate Similarity	0.7672	NPC175852
Intermediate Similarity	0.7672	NPC210529
Intermediate Similarity	0.7672	NPC160548
Intermediate Similarity	0.7597	NPC476184
Intermediate Similarity	0.7597	NPC476281
Intermediate Similarity	0.7557	NPC471466
Intermediate Similarity	0.7538	NPC317474
Intermediate Similarity	0.7538	NPC84281
Intermediate Similarity	0.7538	NPC169485
Intermediate Similarity	0.7538	NPC291027
Intermediate Similarity	0.7538	NPC213126
Intermediate Similarity	0.7519	NPC190663
Intermediate Similarity	0.7519	NPC476183
Intermediate Similarity	0.75	NPC474847
Intermediate Similarity	0.7481	NPC476278
Intermediate Similarity	0.748	NPC212891
Intermediate Similarity	0.748	NPC158854
Intermediate Similarity	0.7424	NPC476241
Intermediate Similarity	0.7424	NPC476260
Intermediate Similarity	0.7422	NPC45794
Intermediate Similarity	0.7407	NPC69496
Intermediate Similarity	0.7405	NPC160493
Intermediate Similarity	0.7395	NPC316797
Intermediate Similarity	0.7391	NPC474787
Intermediate Similarity	0.7391	NPC90194
Intermediate Similarity	0.7391	NPC475598
Intermediate Similarity	0.7391	NPC474811
Intermediate Similarity	0.7391	NPC79465
Intermediate Similarity	0.7391	NPC474855
Intermediate Similarity	0.7391	NPC49577
Intermediate Similarity	0.7391	NPC476102
Intermediate Similarity	0.7391	NPC293377
Intermediate Similarity	0.7391	NPC475318
Intermediate Similarity	0.7391	NPC273907
Intermediate Similarity	0.7391	NPC151706
Intermediate Similarity	0.7391	NPC260045
Intermediate Similarity	0.7391	NPC9687
Intermediate Similarity	0.7391	NPC118099
Intermediate Similarity	0.7391	NPC76785
Intermediate Similarity	0.7385	NPC80150
Intermediate Similarity	0.7372	NPC233910
Intermediate Similarity	0.7372	NPC245836
Intermediate Similarity	0.7368	NPC476125
Intermediate Similarity	0.7368	NPC476179
Intermediate Similarity	0.7368	NPC4974
Intermediate Similarity	0.736	NPC158282
Intermediate Similarity	0.7348	NPC108286
Intermediate Similarity	0.7293	NPC14141
Intermediate Similarity	0.7293	NPC285394
Intermediate Similarity	0.728	NPC475002
Intermediate Similarity	0.728	NPC95126
Intermediate Similarity	0.7258	NPC281604
Intermediate Similarity	0.7258	NPC31274
Intermediate Similarity	0.7214	NPC127741
Intermediate Similarity	0.7213	NPC19136
Intermediate Similarity	0.7209	NPC105141
Intermediate Similarity	0.7209	NPC242764
Intermediate Similarity	0.7206	NPC296712
Intermediate Similarity	0.7188	NPC221275
Intermediate Similarity	0.7188	NPC469509
Intermediate Similarity	0.7177	NPC156648
Intermediate Similarity	0.7174	NPC45191
Intermediate Similarity	0.7165	NPC128368
Intermediate Similarity	0.7165	NPC48525
Intermediate Similarity	0.7155	NPC317645
Intermediate Similarity	0.7154	NPC76308
Intermediate Similarity	0.7154	NPC325295
Intermediate Similarity	0.7132	NPC71933
Intermediate Similarity	0.7132	NPC199738
Intermediate Similarity	0.7132	NPC105114
Intermediate Similarity	0.7132	NPC89923
Intermediate Similarity	0.7132	NPC210950
Intermediate Similarity	0.7132	NPC239990
Intermediate Similarity	0.7132	NPC152850
Intermediate Similarity	0.713	NPC9822
Intermediate Similarity	0.7121	NPC473243
Intermediate Similarity	0.7121	NPC280827
Intermediate Similarity	0.7121	NPC243059
Intermediate Similarity	0.7111	NPC57607
Intermediate Similarity	0.7109	NPC153053
Intermediate Similarity	0.7105	NPC322387
Intermediate Similarity	0.7099	NPC310467
Intermediate Similarity	0.7099	NPC237420
Intermediate Similarity	0.7097	NPC136962
Intermediate Similarity	0.7092	NPC68865
Intermediate Similarity	0.7092	NPC6570
Intermediate Similarity	0.709	NPC469927
Intermediate Similarity	0.708	NPC165726
Intermediate Similarity	0.708	NPC51448
Intermediate Similarity	0.708	NPC213969
Intermediate Similarity	0.708	NPC115797
Intermediate Similarity	0.708	NPC472707
Intermediate Similarity	0.7073	NPC249067
Intermediate Similarity	0.7069	NPC70940
Intermediate Similarity	0.7069	NPC274455
Intermediate Similarity	0.7069	NPC86670
Intermediate Similarity	0.7063	NPC65855
Intermediate Similarity	0.7063	NPC292758
Intermediate Similarity	0.7059	NPC136453
Intermediate Similarity	0.7059	NPC470765
Intermediate Similarity	0.7059	NPC275576
Intermediate Similarity	0.7054	NPC186933
Intermediate Similarity	0.7049	NPC304873
Intermediate Similarity	0.7037	NPC138798
Intermediate Similarity	0.7037	NPC236981
Intermediate Similarity	0.7029	NPC217431
Intermediate Similarity	0.7023	NPC169328
Intermediate Similarity	0.7016	NPC105899
Intermediate Similarity	0.7016	NPC269457
Intermediate Similarity	0.7015	NPC26285
Intermediate Similarity	0.7008	NPC476003
Intermediate Similarity	0.7007	NPC473220
Intermediate Similarity	0.7007	NPC470753
Intermediate Similarity	0.7007	NPC169913
Intermediate Similarity	0.7	NPC233692
Remote Similarity	0.6992	NPC255676
Remote Similarity	0.6985	NPC295664
Remote Similarity	0.6984	NPC475282
Remote Similarity	0.6984	NPC469636
Remote Similarity	0.698	NPC162104
Remote Similarity	0.6978	NPC157311
Remote Similarity	0.6977	NPC172525
Remote Similarity	0.6977	NPC474363
Remote Similarity	0.6972	NPC472247
Remote Similarity	0.6972	NPC477896
Remote Similarity	0.697	NPC254233
Remote Similarity	0.6967	NPC214200
Remote Similarity	0.6967	NPC228400
Remote Similarity	0.6967	NPC469481
Remote Similarity	0.696	NPC472315
Remote Similarity	0.696	NPC475203
Remote Similarity	0.696	NPC474376
Remote Similarity	0.696	NPC472316
Remote Similarity	0.6953	NPC471188
Remote Similarity	0.6953	NPC270699
Remote Similarity	0.6953	NPC321852
Remote Similarity	0.6953	NPC66208
Remote Similarity	0.6953	NPC234376
Remote Similarity	0.6953	NPC82899
Remote Similarity	0.6944	NPC473301
Remote Similarity	0.6942	NPC271475
Remote Similarity	0.6942	NPC229242
Remote Similarity	0.6939	NPC145113
Remote Similarity	0.6939	NPC135121
Remote Similarity	0.6935	NPC242913
Remote Similarity	0.6935	NPC171831
Remote Similarity	0.6935	NPC280616
Remote Similarity	0.6934	NPC137416
Remote Similarity	0.693	NPC294134
Remote Similarity	0.6929	NPC8761
Remote Similarity	0.6929	NPC326187
Remote Similarity	0.6929	NPC44805
Remote Similarity	0.6923	NPC472545
Remote Similarity	0.6923	NPC84288
Remote Similarity	0.6923	NPC217111
Remote Similarity	0.6923	NPC472551
Remote Similarity	0.6923	NPC93181
Remote Similarity	0.6918	NPC472546
Remote Similarity	0.6917	NPC204784
Remote Similarity	0.6917	NPC160235
Remote Similarity	0.6912	NPC473938
Remote Similarity	0.6912	NPC85511
Remote Similarity	0.6911	NPC25458
Remote Similarity	0.6911	NPC318154
Remote Similarity	0.6901	NPC311492
Remote Similarity	0.6901	NPC28836
Remote Similarity	0.6901	NPC136608
Remote Similarity	0.6901	NPC38420
Remote Similarity	0.6899	NPC265002
Remote Similarity	0.6899	NPC272524
Remote Similarity	0.6897	NPC251439
Remote Similarity	0.6889	NPC142577
Remote Similarity	0.6889	NPC293831
Remote Similarity	0.6889	NPC369
Remote Similarity	0.6885	NPC325497
Remote Similarity	0.6885	NPC217621
Remote Similarity	0.6885	NPC146351
Remote Similarity	0.6884	NPC476353
Remote Similarity	0.6879	NPC108553
Remote Similarity	0.6879	NPC233860
Remote Similarity	0.6879	NPC239358
Remote Similarity	0.6875	NPC46098
Remote Similarity	0.6875	NPC39549
Remote Similarity	0.6875	NPC260818
Remote Similarity	0.6875	NPC305912
Remote Similarity	0.6875	NPC307357
Remote Similarity	0.6875	NPC1082
Remote Similarity	0.6875	NPC133308
Remote Similarity	0.6875	NPC268841
Remote Similarity	0.687	NPC210531
Remote Similarity	0.6866	NPC133389
Remote Similarity	0.6866	NPC183339
Remote Similarity	0.6866	NPC234337
Remote Similarity	0.6861	NPC317163
Remote Similarity	0.6861	NPC246166
Remote Similarity	0.686	NPC477767
Remote Similarity	0.686	NPC270654

Drug Structure

NPD4807 OpenBabel08211705272D 26 27 0 0 1 0 0 0 0 0999 V2000 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 M CHG 1 22 1 M END $$$$

External Identifiers

TTD	DAP001124
DrugBank	DB00219
ChEMBL	CHEMBL1201286
IUPHAR/BPS	7257
PharmaGKB	PA164752252
KEGG Drug
PubChem CID	5749
ChEBI	94329
CAS Number	14214-84-7

Drug Properties

Molecular Weight	348.25
ALogP	-2.1082
MLogP	3.33
XLogP	4.855
HDA	3
HBD	1
Rotatable Bonds	13
TPSA	46.53
RO5 Violation	0