NPASS drugs

Drug Information

Drug ID:	NPD810
Drug Name:	Phendimetrazine Tartrate
Molecular Formula:	C12H17NO.C4H6O6
Canonical SMILES:	OC(C(C(=O)O)O)C(=O)O.CC1N(C)CCOC1c1ccccc1
Standard InCHI:	InChI=1S/C12H17NO.C4H6O6/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;5-1(3(7)8)2(6)4(9)10/h3-7,10,12H,8-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
Standard InCHIKey:	VEPOHXYIFQMVHW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD810

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	99
0.1-0.2	747
0.2-0.3	3129
0.3-0.4	9543
0.4-0.5	10790
0.5-0.6	5688
0.6-0.7	839
0.7-0.8	48
0.8-0.85	3
0.85-0.9	3
0.9-0.95	1
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
High Similarity	0.932	NPC24777
High Similarity	0.8725	NPC316797
High Similarity	0.8544	NPC214200
High Similarity	0.8544	NPC228400
Intermediate Similarity	0.844	NPC269340
Intermediate Similarity	0.8091	NPC292758
Intermediate Similarity	0.8091	NPC65855
Intermediate Similarity	0.7963	NPC304761
Intermediate Similarity	0.7963	NPC147000
Intermediate Similarity	0.7963	NPC226778
Intermediate Similarity	0.7963	NPC150254
Intermediate Similarity	0.7815	NPC26285
Intermediate Similarity	0.7778	NPC327226
Intermediate Similarity	0.7664	NPC226096
Intermediate Similarity	0.7664	NPC303611
Intermediate Similarity	0.7664	NPC164514
Intermediate Similarity	0.7664	NPC290515
Intermediate Similarity	0.7664	NPC108606
Intermediate Similarity	0.7541	NPC307020
Intermediate Similarity	0.7383	NPC20142
Intermediate Similarity	0.7383	NPC215351
Intermediate Similarity	0.735	NPC26524
Intermediate Similarity	0.7308	NPC304760
Intermediate Similarity	0.7302	NPC469666
Intermediate Similarity	0.73	NPC165212
Intermediate Similarity	0.728	NPC65310
Intermediate Similarity	0.7257	NPC211551
Intermediate Similarity	0.7217	NPC97811
Intermediate Similarity	0.7213	NPC326232
Intermediate Similarity	0.7155	NPC158854
Intermediate Similarity	0.7154	NPC316896
Intermediate Similarity	0.7143	NPC136112
Intermediate Similarity	0.7143	NPC141739
Intermediate Similarity	0.7143	NPC320242
Intermediate Similarity	0.7121	NPC281104
Intermediate Similarity	0.712	NPC255253
Intermediate Similarity	0.712	NPC285394
Intermediate Similarity	0.7094	NPC95977
Intermediate Similarity	0.709	NPC212850
Intermediate Similarity	0.709	NPC83289
Intermediate Similarity	0.709	NPC189724
Intermediate Similarity	0.7073	NPC321133
Intermediate Similarity	0.7064	NPC58674
Intermediate Similarity	0.7063	NPC474847
Intermediate Similarity	0.7059	NPC1986
Intermediate Similarity	0.7059	NPC106313
Intermediate Similarity	0.7059	NPC474544
Intermediate Similarity	0.7054	NPC289381
Intermediate Similarity	0.7054	NPC155847
Intermediate Similarity	0.7034	NPC21890
Intermediate Similarity	0.7027	NPC322598
Intermediate Similarity	0.7027	NPC313918
Intermediate Similarity	0.7023	NPC325568
Intermediate Similarity	0.7019	NPC58616
Intermediate Similarity	0.7008	NPC124776
Remote Similarity	0.6992	NPC14950
Remote Similarity	0.6984	NPC328267
Remote Similarity	0.6984	NPC211218
Remote Similarity	0.6983	NPC186469
Remote Similarity	0.696	NPC317474
Remote Similarity	0.696	NPC291027
Remote Similarity	0.696	NPC169485
Remote Similarity	0.696	NPC213126
Remote Similarity	0.696	NPC84281
Remote Similarity	0.6957	NPC42383
Remote Similarity	0.6942	NPC213
Remote Similarity	0.6942	NPC10286
Remote Similarity	0.6935	NPC476183
Remote Similarity	0.6923	NPC304538
Remote Similarity	0.6916	NPC220893
Remote Similarity	0.6912	NPC204546
Remote Similarity	0.6893	NPC87299
Remote Similarity	0.6893	NPC103326
Remote Similarity	0.6893	NPC329319
Remote Similarity	0.6893	NPC99394
Remote Similarity	0.6887	NPC89377
Remote Similarity	0.6884	NPC247298
Remote Similarity	0.688	NPC476281
Remote Similarity	0.688	NPC476184
Remote Similarity	0.687	NPC246079
Remote Similarity	0.685	NPC217277
Remote Similarity	0.6846	NPC69496
Remote Similarity	0.6829	NPC137096
Remote Similarity	0.6825	NPC160493
Remote Similarity	0.6818	NPC233910
Remote Similarity	0.6818	NPC274732
Remote Similarity	0.6818	NPC118419
Remote Similarity	0.6818	NPC245836
Remote Similarity	0.6818	NPC97870
Remote Similarity	0.6818	NPC307123
Remote Similarity	0.6818	NPC247018
Remote Similarity	0.681	NPC476198
Remote Similarity	0.6803	NPC101139
Remote Similarity	0.68	NPC263835
Remote Similarity	0.6797	NPC62101
Remote Similarity	0.6797	NPC95733
Remote Similarity	0.6796	NPC117180
Remote Similarity	0.6794	NPC160193
Remote Similarity	0.6786	NPC325499
Remote Similarity	0.6786	NPC245974
Remote Similarity	0.6772	NPC476278
Remote Similarity	0.6759	NPC173443
Remote Similarity	0.6757	NPC161972
Remote Similarity	0.6757	NPC303045
Remote Similarity	0.6744	NPC29477
Remote Similarity	0.6744	NPC136453
Remote Similarity	0.6729	NPC211237
Remote Similarity	0.6727	NPC265521
Remote Similarity	0.6726	NPC475954
Remote Similarity	0.6724	NPC194390
Remote Similarity	0.6724	NPC88267
Remote Similarity	0.6724	NPC224610
Remote Similarity	0.6724	NPC113326
Remote Similarity	0.6721	NPC118202
Remote Similarity	0.672	NPC43275
Remote Similarity	0.6719	NPC476241
Remote Similarity	0.6719	NPC476260
Remote Similarity	0.6718	NPC283079
Remote Similarity	0.6716	NPC260045
Remote Similarity	0.6716	NPC475598
Remote Similarity	0.6716	NPC474855
Remote Similarity	0.6716	NPC151706
Remote Similarity	0.6716	NPC9687
Remote Similarity	0.6716	NPC474787
Remote Similarity	0.6716	NPC90194
Remote Similarity	0.6716	NPC293377
Remote Similarity	0.6716	NPC76785
Remote Similarity	0.6716	NPC476102
Remote Similarity	0.6716	NPC49577
Remote Similarity	0.6716	NPC118099
Remote Similarity	0.6716	NPC79465
Remote Similarity	0.6716	NPC474811
Remote Similarity	0.6716	NPC475318
Remote Similarity	0.6716	NPC273907
Remote Similarity	0.6715	NPC314682
Remote Similarity	0.6696	NPC154905
Remote Similarity	0.6696	NPC60373
Remote Similarity	0.6692	NPC105114
Remote Similarity	0.6692	NPC239990
Remote Similarity	0.6692	NPC152850
Remote Similarity	0.6692	NPC89923
Remote Similarity	0.6692	NPC218323
Remote Similarity	0.6692	NPC71933
Remote Similarity	0.6691	NPC318591
Remote Similarity	0.6691	NPC231163
Remote Similarity	0.6667	NPC472318
Remote Similarity	0.6667	NPC474479
Remote Similarity	0.6667	NPC476125
Remote Similarity	0.6667	NPC4974
Remote Similarity	0.6667	NPC190663
Remote Similarity	0.6667	NPC470925
Remote Similarity	0.6667	NPC328750
Remote Similarity	0.6667	NPC188163
Remote Similarity	0.6667	NPC476179
Remote Similarity	0.6667	NPC11147
Remote Similarity	0.6667	NPC98911
Remote Similarity	0.6667	NPC23453
Remote Similarity	0.6667	NPC213206
Remote Similarity	0.6667	NPC474915
Remote Similarity	0.6667	NPC104070
Remote Similarity	0.6641	NPC172403
Remote Similarity	0.6641	NPC66177
Remote Similarity	0.6641	NPC268763
Remote Similarity	0.6641	NPC8305
Remote Similarity	0.6641	NPC298486
Remote Similarity	0.664	NPC5932
Remote Similarity	0.6639	NPC120217
Remote Similarity	0.6638	NPC234305
Remote Similarity	0.6636	NPC470926
Remote Similarity	0.6636	NPC119631
Remote Similarity	0.6636	NPC226438
Remote Similarity	0.6635	NPC231986
Remote Similarity	0.6619	NPC266741
Remote Similarity	0.6619	NPC473922
Remote Similarity	0.6618	NPC77992
Remote Similarity	0.6618	NPC470249
Remote Similarity	0.6615	NPC110131
Remote Similarity	0.6615	NPC250476
Remote Similarity	0.6614	NPC314192
Remote Similarity	0.661	NPC472316
Remote Similarity	0.661	NPC475203
Remote Similarity	0.661	NPC472315
Remote Similarity	0.661	NPC474376
Remote Similarity	0.6609	NPC245927
Remote Similarity	0.6607	NPC5472
Remote Similarity	0.6604	NPC95429
Remote Similarity	0.6596	NPC130926
Remote Similarity	0.6596	NPC189908
Remote Similarity	0.6583	NPC290566
Remote Similarity	0.6583	NPC145638
Remote Similarity	0.6581	NPC85977
Remote Similarity	0.6577	NPC321956
Remote Similarity	0.6574	NPC17497
Remote Similarity	0.6574	NPC198747
Remote Similarity	0.6574	NPC305602
Remote Similarity	0.6571	NPC81026
Remote Similarity	0.6569	NPC319645
Remote Similarity	0.6569	NPC253429
Remote Similarity	0.6569	NPC193528
Remote Similarity	0.6567	NPC470392

Drug Structure

NPD810 OpenBabel08201723412D 28 28 0 0 1 0 0 0 0 0999 V2000 10.1603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.0263 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 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 11 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 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	191.13
ALogP	-0.0649
MLogP	2.56
XLogP	3.068
HDA	2
HBD	0
Rotatable Bonds	3
TPSA	12.47
RO5 Violation	0