NPASS drugs

Drug Information

Drug ID:	NPD4719
Drug Name:	Dimepheptanol
Molecular Formula:	C21H29NO
Canonical SMILES:	CCC(C(c1ccccc1)(c1ccccc1)CC(N(C)C)C)O
Standard InCHI:	InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3
Standard InCHIKey:	QIRAYNIFEOXSPW-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4719

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	74
0.1-0.2	580
0.2-0.3	1559
0.3-0.4	7799
0.4-0.5	14413
0.5-0.6	5506
0.6-0.7	846
0.7-0.8	109
0.8-0.85	2
0.85-0.9	2
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
High Similarity	0.8571	NPC65855
High Similarity	0.8571	NPC292758
Intermediate Similarity	0.8333	NPC228400
Intermediate Similarity	0.8333	NPC214200
Intermediate Similarity	0.7872	NPC184030
Intermediate Similarity	0.7872	NPC164449
Intermediate Similarity	0.7757	NPC150254
Intermediate Similarity	0.7757	NPC226778
Intermediate Similarity	0.7757	NPC304761
Intermediate Similarity	0.7757	NPC147000
Intermediate Similarity	0.7708	NPC121478
Intermediate Similarity	0.7708	NPC73637
Intermediate Similarity	0.7685	NPC211551
Intermediate Similarity	0.767	NPC58674
Intermediate Similarity	0.7642	NPC316797
Intermediate Similarity	0.7624	NPC172128
Intermediate Similarity	0.7619	NPC164514
Intermediate Similarity	0.7619	NPC303611
Intermediate Similarity	0.7619	NPC290515
Intermediate Similarity	0.7619	NPC226096
Intermediate Similarity	0.7619	NPC108606
Intermediate Similarity	0.757	NPC327226
Intermediate Similarity	0.7526	NPC283012
Intermediate Similarity	0.7526	NPC475199
Intermediate Similarity	0.75	NPC285394
Intermediate Similarity	0.75	NPC307020
Intermediate Similarity	0.7479	NPC291027
Intermediate Similarity	0.7479	NPC84281
Intermediate Similarity	0.7479	NPC169485
Intermediate Similarity	0.7479	NPC213126
Intermediate Similarity	0.7479	NPC317474
Intermediate Similarity	0.7475	NPC99482
Intermediate Similarity	0.7474	NPC224544
Intermediate Similarity	0.7431	NPC224610
Intermediate Similarity	0.7431	NPC113326
Intermediate Similarity	0.7431	NPC88267
Intermediate Similarity	0.7431	NPC194390
Intermediate Similarity	0.7411	NPC158854
Intermediate Similarity	0.7398	NPC40488
Intermediate Similarity	0.7374	NPC304538
Intermediate Similarity	0.7358	NPC311242
Intermediate Similarity	0.7333	NPC215351
Intermediate Similarity	0.7333	NPC20142
Intermediate Similarity	0.7302	NPC313663
Intermediate Similarity	0.7282	NPC316108
Intermediate Similarity	0.7244	NPC132847
Intermediate Similarity	0.7234	NPC108218
Intermediate Similarity	0.7212	NPC220596
Intermediate Similarity	0.7196	NPC324602
Intermediate Similarity	0.719	NPC109151
Intermediate Similarity	0.7184	NPC470877
Intermediate Similarity	0.7179	NPC101139
Intermediate Similarity	0.7172	NPC99394
Intermediate Similarity	0.7172	NPC103326
Intermediate Similarity	0.7172	NPC329319
Intermediate Similarity	0.7172	NPC87299
Intermediate Similarity	0.717	NPC161972
Intermediate Similarity	0.717	NPC303045
Intermediate Similarity	0.7158	NPC189371
Intermediate Similarity	0.7154	NPC472414
Intermediate Similarity	0.7131	NPC472415
Intermediate Similarity	0.7117	NPC56168
Intermediate Similarity	0.7115	NPC78041
Intermediate Similarity	0.7115	NPC159178
Intermediate Similarity	0.7115	NPC209764
Intermediate Similarity	0.7115	NPC121872
Intermediate Similarity	0.7115	NPC141139
Intermediate Similarity	0.7115	NPC74936
Intermediate Similarity	0.7115	NPC471307
Intermediate Similarity	0.7103	NPC25565
Intermediate Similarity	0.7071	NPC231986
Intermediate Similarity	0.7071	NPC117180
Intermediate Similarity	0.7063	NPC69496
Intermediate Similarity	0.7054	NPC273907
Intermediate Similarity	0.7054	NPC474855
Intermediate Similarity	0.7054	NPC260045
Intermediate Similarity	0.7054	NPC90194
Intermediate Similarity	0.7054	NPC475598
Intermediate Similarity	0.7054	NPC476102
Intermediate Similarity	0.7054	NPC118099
Intermediate Similarity	0.7054	NPC151706
Intermediate Similarity	0.7054	NPC293377
Intermediate Similarity	0.7054	NPC79465
Intermediate Similarity	0.7054	NPC475318
Intermediate Similarity	0.7054	NPC49577
Intermediate Similarity	0.7054	NPC76785
Intermediate Similarity	0.7054	NPC243601
Intermediate Similarity	0.7054	NPC9687
Intermediate Similarity	0.7054	NPC474811
Intermediate Similarity	0.7054	NPC474787
Intermediate Similarity	0.7048	NPC187725
Intermediate Similarity	0.7048	NPC79917
Intermediate Similarity	0.7048	NPC470926
Intermediate Similarity	0.7048	NPC141607
Intermediate Similarity	0.7048	NPC226438
Intermediate Similarity	0.7037	NPC473501
Intermediate Similarity	0.7037	NPC475439
Intermediate Similarity	0.7037	NPC33168
Intermediate Similarity	0.7034	NPC188010
Intermediate Similarity	0.703	NPC95429
Intermediate Similarity	0.7027	NPC19856
Intermediate Similarity	0.7025	NPC321133
Intermediate Similarity	0.7021	NPC208302
Intermediate Similarity	0.7019	NPC1793
Intermediate Similarity	0.7019	NPC199567
Intermediate Similarity	0.7016	NPC474847
Intermediate Similarity	0.7008	NPC89769
Intermediate Similarity	0.7008	NPC126859
Intermediate Similarity	0.7008	NPC259665
Intermediate Similarity	0.7	NPC289381
Intermediate Similarity	0.7	NPC478140
Intermediate Similarity	0.7	NPC155847
Intermediate Similarity	0.7	NPC469457
Remote Similarity	0.699	NPC211237
Remote Similarity	0.6984	NPC268763
Remote Similarity	0.6984	NPC8305
Remote Similarity	0.6984	NPC66177
Remote Similarity	0.6984	NPC71271
Remote Similarity	0.6967	NPC316896
Remote Similarity	0.6961	NPC475710
Remote Similarity	0.696	NPC65310
Remote Similarity	0.6957	NPC24777
Remote Similarity	0.6953	NPC42423
Remote Similarity	0.6944	NPC21959
Remote Similarity	0.6931	NPC172984
Remote Similarity	0.693	NPC27252
Remote Similarity	0.693	NPC472979
Remote Similarity	0.693	NPC472980
Remote Similarity	0.6916	NPC471309
Remote Similarity	0.6909	NPC78119
Remote Similarity	0.6909	NPC132078
Remote Similarity	0.6909	NPC216468
Remote Similarity	0.6909	NPC51333
Remote Similarity	0.6903	NPC471186
Remote Similarity	0.69	NPC133050
Remote Similarity	0.6899	NPC245836
Remote Similarity	0.6899	NPC3202
Remote Similarity	0.6899	NPC233910
Remote Similarity	0.6893	NPC203076
Remote Similarity	0.6893	NPC93843
Remote Similarity	0.6887	NPC245259
Remote Similarity	0.6885	NPC45777
Remote Similarity	0.6885	NPC326232
Remote Similarity	0.6885	NPC477061
Remote Similarity	0.6881	NPC289201
Remote Similarity	0.688	NPC47667
Remote Similarity	0.6875	NPC183722
Remote Similarity	0.687	NPC472982
Remote Similarity	0.687	NPC149455
Remote Similarity	0.687	NPC64642
Remote Similarity	0.6864	NPC474544
Remote Similarity	0.6864	NPC1986
Remote Similarity	0.6852	NPC206764
Remote Similarity	0.685	NPC295478
Remote Similarity	0.685	NPC472413
Remote Similarity	0.685	NPC116057
Remote Similarity	0.6847	NPC213730
Remote Similarity	0.6847	NPC294741
Remote Similarity	0.6846	NPC64897
Remote Similarity	0.6846	NPC90693
Remote Similarity	0.6842	NPC150712
Remote Similarity	0.6838	NPC269340
Remote Similarity	0.6833	NPC470544
Remote Similarity	0.6825	NPC278097
Remote Similarity	0.6822	NPC128645
Remote Similarity	0.6822	NPC265521
Remote Similarity	0.6818	NPC322598
Remote Similarity	0.6818	NPC225464
Remote Similarity	0.68	NPC192623
Remote Similarity	0.6797	NPC124802
Remote Similarity	0.6796	NPC474354
Remote Similarity	0.6786	NPC7686
Remote Similarity	0.6786	NPC91461
Remote Similarity	0.6786	NPC40258
Remote Similarity	0.6777	NPC470545
Remote Similarity	0.6774	NPC252878
Remote Similarity	0.6765	NPC477770
Remote Similarity	0.6762	NPC12429
Remote Similarity	0.6757	NPC92730
Remote Similarity	0.6754	NPC154899
Remote Similarity	0.6754	NPC233396
Remote Similarity	0.6754	NPC167336
Remote Similarity	0.675	NPC213
Remote Similarity	0.675	NPC10286
Remote Similarity	0.6748	NPC478014
Remote Similarity	0.6748	NPC478016
Remote Similarity	0.6748	NPC478015
Remote Similarity	0.6748	NPC190663
Remote Similarity	0.6746	NPC477249
Remote Similarity	0.6746	NPC477248
Remote Similarity	0.6731	NPC474211
Remote Similarity	0.6731	NPC243166
Remote Similarity	0.6724	NPC96224
Remote Similarity	0.6724	NPC24101
Remote Similarity	0.6721	NPC470546
Remote Similarity	0.672	NPC46427
Remote Similarity	0.672	NPC35996
Remote Similarity	0.6719	NPC469666
Remote Similarity	0.6715	NPC475578
Remote Similarity	0.6715	NPC328824

Drug Structure

NPD4719 OpenBabel08211705272D 24 25 0 0 1 0 0 0 0 0999 V2000 -1.1847 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 3.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9789 -0.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 -1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9789 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 -0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 -0.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 -0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3309 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3135 0.3519 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 -0.3519 1.3135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4808 0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 4.1636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 0.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 1.3135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 17 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 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 2 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 22 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 1 0 0 0 0 23 24 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	311.22
ALogP	-0.8361
MLogP	3.55
XLogP	7.854
HDA	2
HBD	1
Rotatable Bonds	12
TPSA	23.47
RO5 Violation	1