NPASS drugs

Drug Information

Drug ID:	NPD2512
Drug Name:	Tinoridine
Molecular Formula:	C17H20N2O2S
Canonical SMILES:	CCOC(=O)c1c(N)sc2c1CCN(C2)Cc1ccccc1
Standard InCHI:	InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3
Standard InCHIKey:	PFENFDGYVLAFBR-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2512

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	142
0.1-0.2	1386
0.2-0.3	6417
0.3-0.4	7495
0.4-0.5	13118
0.5-0.6	2260
0.6-0.7	71
0.7-0.8	1
0.8-0.85	0
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	0.7667	NPC23908
Remote Similarity	0.6937	NPC319645
Remote Similarity	0.6842	NPC26285
Remote Similarity	0.677	NPC281104
Remote Similarity	0.675	NPC173295
Remote Similarity	0.6688	NPC122235
Remote Similarity	0.6645	NPC226794
Remote Similarity	0.6592	NPC191310
Remote Similarity	0.6512	NPC107287
Remote Similarity	0.64	NPC61013
Remote Similarity	0.6364	NPC193410
Remote Similarity	0.6354	NPC249614
Remote Similarity	0.6343	NPC471649
Remote Similarity	0.6328	NPC248117
Remote Similarity	0.6301	NPC314223
Remote Similarity	0.6286	NPC161827
Remote Similarity	0.628	NPC253476
Remote Similarity	0.6279	NPC112741
Remote Similarity	0.6264	NPC471648
Remote Similarity	0.6243	NPC224970
Remote Similarity	0.6243	NPC223595
Remote Similarity	0.6243	NPC167724
Remote Similarity	0.6236	NPC474058
Remote Similarity	0.6215	NPC123241
Remote Similarity	0.6201	NPC293458
Remote Similarity	0.6196	NPC314098
Remote Similarity	0.6186	NPC135950
Remote Similarity	0.618	NPC263709
Remote Similarity	0.618	NPC243673
Remote Similarity	0.618	NPC63210
Remote Similarity	0.618	NPC97380
Remote Similarity	0.618	NPC148468
Remote Similarity	0.618	NPC310403
Remote Similarity	0.6162	NPC203202
Remote Similarity	0.6162	NPC264482
Remote Similarity	0.6154	NPC470971
Remote Similarity	0.6154	NPC43477
Remote Similarity	0.615	NPC289086
Remote Similarity	0.6142	NPC103361
Remote Similarity	0.6141	NPC177261
Remote Similarity	0.6133	NPC52059
Remote Similarity	0.6133	NPC470069
Remote Similarity	0.6129	NPC186669
Remote Similarity	0.6096	NPC6974
Remote Similarity	0.6096	NPC218594
Remote Similarity	0.6096	NPC99043
Remote Similarity	0.6094	NPC44354
Remote Similarity	0.6085	NPC159963
Remote Similarity	0.6084	NPC266425
Remote Similarity	0.6082	NPC55493
Remote Similarity	0.6082	NPC308197
Remote Similarity	0.6077	NPC189116
Remote Similarity	0.6073	NPC149571
Remote Similarity	0.6067	NPC63370
Remote Similarity	0.6067	NPC36836
Remote Similarity	0.6066	NPC471651
Remote Similarity	0.6057	NPC473329
Remote Similarity	0.6049	NPC65310
Remote Similarity	0.6044	NPC299582
Remote Similarity	0.6042	NPC14994
Remote Similarity	0.6034	NPC153694
Remote Similarity	0.6034	NPC211525
Remote Similarity	0.6025	NPC285394
Remote Similarity	0.6021	NPC49184
Remote Similarity	0.6012	NPC230085
Remote Similarity	0.6012	NPC159630
Remote Similarity	0.6011	NPC471652
Remote Similarity	0.6011	NPC263455
Remote Similarity	0.6011	NPC472114
Remote Similarity	0.6011	NPC472115
Remote Similarity	0.6	NPC470317
Remote Similarity	0.6	NPC36495
Remote Similarity	0.599	NPC268077
Remote Similarity	0.5987	NPC158854
Remote Similarity	0.598	NPC285192
Remote Similarity	0.5979	NPC45389
Remote Similarity	0.5977	NPC471646
Remote Similarity	0.5977	NPC471647
Remote Similarity	0.5975	NPC130931
Remote Similarity	0.5969	NPC97584
Remote Similarity	0.5969	NPC471742
Remote Similarity	0.5951	NPC250476
Remote Similarity	0.5949	NPC25401
Remote Similarity	0.5949	NPC22476
Remote Similarity	0.5946	NPC206941
Remote Similarity	0.5946	NPC472118
Remote Similarity	0.5942	NPC280473
Remote Similarity	0.5942	NPC323551
Remote Similarity	0.5941	NPC41216
Remote Similarity	0.5938	NPC322621
Remote Similarity	0.5936	NPC329338
Remote Similarity	0.5936	NPC70840
Remote Similarity	0.5936	NPC473245
Remote Similarity	0.5936	NPC469726
Remote Similarity	0.5936	NPC176304
Remote Similarity	0.593	NPC320748
Remote Similarity	0.593	NPC324245
Remote Similarity	0.5926	NPC321211
Remote Similarity	0.5924	NPC278887
Remote Similarity	0.5924	NPC182131
Remote Similarity	0.5913	NPC51008
Remote Similarity	0.5913	NPC165837
Remote Similarity	0.5913	NPC41724
Remote Similarity	0.5912	NPC133817
Remote Similarity	0.5912	NPC476443
Remote Similarity	0.5911	NPC473239
Remote Similarity	0.5909	NPC242000
Remote Similarity	0.5906	NPC242933
Remote Similarity	0.5905	NPC471197
Remote Similarity	0.5904	NPC84347
Remote Similarity	0.5904	NPC231382
Remote Similarity	0.5902	NPC63041
Remote Similarity	0.5901	NPC213126
Remote Similarity	0.5901	NPC169485
Remote Similarity	0.5901	NPC291027
Remote Similarity	0.5901	NPC84281
Remote Similarity	0.5901	NPC317474
Remote Similarity	0.59	NPC123395
Remote Similarity	0.5897	NPC32356
Remote Similarity	0.5895	NPC5167
Remote Similarity	0.5886	NPC189908
Remote Similarity	0.5885	NPC4421
Remote Similarity	0.5885	NPC289167
Remote Similarity	0.5885	NPC76433
Remote Similarity	0.5885	NPC186957
Remote Similarity	0.5882	NPC276993
Remote Similarity	0.5882	NPC21752
Remote Similarity	0.5882	NPC298851
Remote Similarity	0.5882	NPC293255
Remote Similarity	0.5882	NPC309498
Remote Similarity	0.5882	NPC210415
Remote Similarity	0.5882	NPC181138
Remote Similarity	0.5879	NPC27904
Remote Similarity	0.5879	NPC93653
Remote Similarity	0.5877	NPC471198
Remote Similarity	0.5876	NPC214239
Remote Similarity	0.5876	NPC144691
Remote Similarity	0.5874	NPC304179
Remote Similarity	0.5874	NPC472550
Remote Similarity	0.5874	NPC48042
Remote Similarity	0.5871	NPC79223
Remote Similarity	0.5867	NPC203628
Remote Similarity	0.5867	NPC138370
Remote Similarity	0.5866	NPC478076
Remote Similarity	0.5865	NPC476467
Remote Similarity	0.5862	NPC207971
Remote Similarity	0.5855	NPC473007
Remote Similarity	0.5855	NPC282103
Remote Similarity	0.5852	NPC13470
Remote Similarity	0.5851	NPC470548
Remote Similarity	0.585	NPC265642
Remote Similarity	0.585	NPC35448
Remote Similarity	0.585	NPC78701
Remote Similarity	0.585	NPC138615
Remote Similarity	0.585	NPC218733
Remote Similarity	0.585	NPC132874
Remote Similarity	0.5848	NPC208170
Remote Similarity	0.5848	NPC216149
Remote Similarity	0.5847	NPC282339
Remote Similarity	0.5847	NPC99632
Remote Similarity	0.5846	NPC471650
Remote Similarity	0.5845	NPC123839
Remote Similarity	0.5843	NPC243756
Remote Similarity	0.5843	NPC477432
Remote Similarity	0.5842	NPC469964
Remote Similarity	0.5842	NPC32451
Remote Similarity	0.5842	NPC472474
Remote Similarity	0.5842	NPC476236
Remote Similarity	0.5838	NPC471546
Remote Similarity	0.5833	NPC314659
Remote Similarity	0.5833	NPC130655
Remote Similarity	0.5829	NPC245916
Remote Similarity	0.5829	NPC206343
Remote Similarity	0.5829	NPC6981
Remote Similarity	0.5829	NPC477908
Remote Similarity	0.5828	NPC269457
Remote Similarity	0.5825	NPC297647
Remote Similarity	0.5822	NPC477901
Remote Similarity	0.5821	NPC241024
Remote Similarity	0.5816	NPC5630
Remote Similarity	0.5816	NPC313293
Remote Similarity	0.5815	NPC313757
Remote Similarity	0.5813	NPC177684
Remote Similarity	0.5813	NPC1464
Remote Similarity	0.5813	NPC291962
Remote Similarity	0.5812	NPC85613
Remote Similarity	0.5812	NPC317010
Remote Similarity	0.5811	NPC118343
Remote Similarity	0.5811	NPC146351
Remote Similarity	0.581	NPC477979
Remote Similarity	0.581	NPC264674
Remote Similarity	0.5805	NPC195787
Remote Similarity	0.5805	NPC246140
Remote Similarity	0.5802	NPC212768
Remote Similarity	0.5802	NPC144779
Remote Similarity	0.5802	NPC294579
Remote Similarity	0.5802	NPC6576
Remote Similarity	0.5802	NPC158020
Remote Similarity	0.5802	NPC473089
Remote Similarity	0.5802	NPC75600

Drug Structure

NPD2512 OpenBabel08211702172D 24 26 0 0 0 0 0 0 0 0999 V2000 -4.6958 -0.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0267 0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 1.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 0.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -1.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 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 8 13 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 18 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	316.12
ALogP	0.4059
MLogP	2.78
XLogP	3.786
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	83.8
RO5 Violation	0