NPASS drugs

Drug Information

Drug ID:	NPD2980
Drug Name:	Tedatioxetine
Molecular Formula:	C18H21NS
Canonical SMILES:	Cc1ccc(cc1)Sc1ccccc1C1CCNCC1
Standard InCHI:	InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3
Standard InCHIKey:	CVASBKDYSQKLSO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2980

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	350
0.1-0.2	2438
0.2-0.3	10079
0.3-0.4	13897
0.4-0.5	3669
0.5-0.6	403
0.6-0.7	48
0.7-0.8	6
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	0.7524	NPC329430
Intermediate Similarity	0.74	NPC133162
Intermediate Similarity	0.7228	NPC169016
Intermediate Similarity	0.7113	NPC139658
Intermediate Similarity	0.7087	NPC258046
Intermediate Similarity	0.7075	NPC470926
Remote Similarity	0.6857	NPC60408
Remote Similarity	0.6762	NPC148231
Remote Similarity	0.6667	NPC276699
Remote Similarity	0.6635	NPC119677
Remote Similarity	0.6635	NPC104070
Remote Similarity	0.6634	NPC12857
Remote Similarity	0.6602	NPC231986
Remote Similarity	0.6598	NPC229235
Remote Similarity	0.6566	NPC122327
Remote Similarity	0.6566	NPC113000
Remote Similarity	0.6566	NPC112609
Remote Similarity	0.6535	NPC290638
Remote Similarity	0.6522	NPC239854
Remote Similarity	0.65	NPC313850
Remote Similarity	0.6465	NPC212463
Remote Similarity	0.6439	NPC473417
Remote Similarity	0.6373	NPC98269
Remote Similarity	0.6373	NPC325662
Remote Similarity	0.6327	NPC5324
Remote Similarity	0.6321	NPC474088
Remote Similarity	0.63	NPC244738
Remote Similarity	0.6293	NPC474582
Remote Similarity	0.6275	NPC271642
Remote Similarity	0.6271	NPC328877
Remote Similarity	0.625	NPC473661
Remote Similarity	0.6228	NPC317400
Remote Similarity	0.6218	NPC167336
Remote Similarity	0.6202	NPC475915
Remote Similarity	0.6195	NPC322040
Remote Similarity	0.6195	NPC469330
Remote Similarity	0.6176	NPC98976
Remote Similarity	0.6146	NPC22627
Remote Similarity	0.6142	NPC476440
Remote Similarity	0.614	NPC108339
Remote Similarity	0.6102	NPC291610
Remote Similarity	0.61	NPC219246
Remote Similarity	0.6094	NPC320656
Remote Similarity	0.6091	NPC17497
Remote Similarity	0.6091	NPC305602
Remote Similarity	0.6087	NPC471319
Remote Similarity	0.6087	NPC471320
Remote Similarity	0.6083	NPC474695
Remote Similarity	0.6083	NPC473418
Remote Similarity	0.6053	NPC7067
Remote Similarity	0.6042	NPC22786
Remote Similarity	0.6016	NPC65855
Remote Similarity	0.6016	NPC292758
Remote Similarity	0.6	NPC203076
Remote Similarity	0.598	NPC54269
Remote Similarity	0.5979	NPC113670
Remote Similarity	0.597	NPC252794
Remote Similarity	0.5962	NPC302129
Remote Similarity	0.5962	NPC35599
Remote Similarity	0.596	NPC267443
Remote Similarity	0.596	NPC52330
Remote Similarity	0.5943	NPC159661
Remote Similarity	0.5938	NPC135924
Remote Similarity	0.5938	NPC210849
Remote Similarity	0.5938	NPC246588
Remote Similarity	0.5922	NPC299134
Remote Similarity	0.5918	NPC198023
Remote Similarity	0.5918	NPC32312
Remote Similarity	0.5918	NPC155172
Remote Similarity	0.5905	NPC3190
Remote Similarity	0.5905	NPC249018
Remote Similarity	0.5902	NPC473498
Remote Similarity	0.5888	NPC475573
Remote Similarity	0.5888	NPC475289
Remote Similarity	0.5887	NPC24777
Remote Similarity	0.5882	NPC40488
Remote Similarity	0.5868	NPC275467
Remote Similarity	0.5859	NPC36440
Remote Similarity	0.5842	NPC246822
Remote Similarity	0.5842	NPC213570
Remote Similarity	0.5842	NPC139416
Remote Similarity	0.5841	NPC176858
Remote Similarity	0.5816	NPC45756
Remote Similarity	0.5816	NPC88566
Remote Similarity	0.5806	NPC302790
Remote Similarity	0.5806	NPC77294
Remote Similarity	0.5789	NPC191444
Remote Similarity	0.5784	NPC72670
Remote Similarity	0.578	NPC14326
Remote Similarity	0.5766	NPC328590
Remote Similarity	0.5758	NPC291066
Remote Similarity	0.5755	NPC32858
Remote Similarity	0.5755	NPC194857
Remote Similarity	0.5741	NPC315216
Remote Similarity	0.5735	NPC119326
Remote Similarity	0.5729	NPC36357
Remote Similarity	0.5729	NPC114327
Remote Similarity	0.5728	NPC135433
Remote Similarity	0.5728	NPC193578
Remote Similarity	0.5728	NPC39799
Remote Similarity	0.5728	NPC1008
Remote Similarity	0.5728	NPC87099
Remote Similarity	0.5728	NPC158028
Remote Similarity	0.5728	NPC226999
Remote Similarity	0.5728	NPC280135
Remote Similarity	0.5726	NPC434
Remote Similarity	0.5726	NPC79618
Remote Similarity	0.5725	NPC264580
Remote Similarity	0.5714	NPC29680
Remote Similarity	0.5714	NPC307195
Remote Similarity	0.5714	NPC71009
Remote Similarity	0.5714	NPC120203
Remote Similarity	0.5714	NPC71684
Remote Similarity	0.5702	NPC327226
Remote Similarity	0.57	NPC178527
Remote Similarity	0.5686	NPC473206
Remote Similarity	0.5664	NPC473031
Remote Similarity	0.5664	NPC53492
Remote Similarity	0.5659	NPC246904
Remote Similarity	0.5652	NPC172128
Remote Similarity	0.5645	NPC45033
Remote Similarity	0.5641	NPC71140
Remote Similarity	0.5639	NPC302169
Remote Similarity	0.5635	NPC158854
Remote Similarity	0.5631	NPC263385
Remote Similarity	0.5631	NPC251490
Remote Similarity	0.563	NPC311242
Remote Similarity	0.5625	NPC120441
Remote Similarity	0.5625	NPC65873
Remote Similarity	0.5625	NPC212114
Remote Similarity	0.5625	NPC300345
Remote Similarity	0.5619	NPC96835
Remote Similarity	0.5619	NPC258492
Remote Similarity	0.5615	NPC473573
Remote Similarity	0.5614	NPC30445
Remote Similarity	0.5614	NPC12429
Remote Similarity	0.5612	NPC54368
Remote Similarity	0.5612	NPC150196
Remote Similarity	0.5612	NPC248705
Remote Similarity	0.5612	NPC310758
Remote Similarity	0.5612	NPC238023
Remote Similarity	0.561	NPC304761
Remote Similarity	0.561	NPC226778
Remote Similarity	0.561	NPC150254
Remote Similarity	0.561	NPC469974
Remote Similarity	0.561	NPC147000
Remote Similarity	0.5603	NPC149379
Remote Similarity	0.56	NPC321617

Drug Structure

NPD2980 OpenBabel08211702562D 21 23 0 0 0 0 0 0 0 0999 V2000 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 -0.8660 -0.5000 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 -3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003788; DNCL003059
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9878913; 24751582
ChEBI
CAS Number

Drug Properties

Molecular Weight	283.14
ALogP	-0.0467
MLogP	3.22
XLogP	5.801
HDA	1
HBD	1
Rotatable Bonds	4
TPSA	37.33
RO5 Violation	1