NPASS drugs

Drug Information

Drug ID:	NPD2236
Drug Name:	Tertatolol
Molecular Formula:	C16H25NO2S
Canonical SMILES:	OC(COc1cccc2c1SCCC2)CNC(C)(C)C
Standard InCHI:	InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3
Standard InCHIKey:	HTWFXPCUFWKXOP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2236

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	120
0.1-0.2	1054
0.2-0.3	5121
0.3-0.4	8754
0.4-0.5	5928
0.5-0.6	8884
0.6-0.7	1015
0.7-0.8	9
0.8-0.85	5
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	0.8108	NPC318591
Intermediate Similarity	0.8108	NPC231163
Intermediate Similarity	0.8099	NPC320242
Intermediate Similarity	0.8099	NPC141739
Intermediate Similarity	0.8099	NPC136112
Intermediate Similarity	0.777	NPC307123
Intermediate Similarity	0.777	NPC247018
Intermediate Similarity	0.777	NPC97870
Intermediate Similarity	0.7317	NPC150670
Intermediate Similarity	0.7301	NPC206372
Intermediate Similarity	0.7301	NPC203424
Intermediate Similarity	0.7261	NPC204546
Intermediate Similarity	0.7179	NPC321285
Intermediate Similarity	0.7114	NPC328267
Remote Similarity	0.6933	NPC298486
Remote Similarity	0.6901	NPC94292
Remote Similarity	0.6897	NPC130921
Remote Similarity	0.6842	NPC46067
Remote Similarity	0.6842	NPC158900
Remote Similarity	0.6828	NPC26524
Remote Similarity	0.6795	NPC326599
Remote Similarity	0.6795	NPC329595
Remote Similarity	0.6784	NPC186595
Remote Similarity	0.6768	NPC189908
Remote Similarity	0.6765	NPC160931
Remote Similarity	0.6765	NPC37205
Remote Similarity	0.6757	NPC137096
Remote Similarity	0.6723	NPC177023
Remote Similarity	0.6711	NPC71090
Remote Similarity	0.669	NPC21890
Remote Similarity	0.6689	NPC473875
Remote Similarity	0.6667	NPC59661
Remote Similarity	0.6667	NPC13020
Remote Similarity	0.6667	NPC140359
Remote Similarity	0.6667	NPC217277
Remote Similarity	0.6667	NPC474130
Remote Similarity	0.6647	NPC477564
Remote Similarity	0.6647	NPC2295
Remote Similarity	0.6646	NPC253429
Remote Similarity	0.6645	NPC290451
Remote Similarity	0.6645	NPC322366
Remote Similarity	0.6645	NPC211992
Remote Similarity	0.6645	NPC127389
Remote Similarity	0.6644	NPC165646
Remote Similarity	0.6644	NPC120075
Remote Similarity	0.6643	NPC194034
Remote Similarity	0.6627	NPC76213
Remote Similarity	0.6627	NPC277669
Remote Similarity	0.6623	NPC109822
Remote Similarity	0.6623	NPC48990
Remote Similarity	0.6623	NPC321133
Remote Similarity	0.6623	NPC293701
Remote Similarity	0.6623	NPC94276
Remote Similarity	0.6623	NPC114901
Remote Similarity	0.6621	NPC95977
Remote Similarity	0.662	NPC470393
Remote Similarity	0.6607	NPC60538
Remote Similarity	0.6607	NPC207824
Remote Similarity	0.6606	NPC294249
Remote Similarity	0.6604	NPC160692
Remote Similarity	0.6601	NPC46586
Remote Similarity	0.6601	NPC204535
Remote Similarity	0.66	NPC283616
Remote Similarity	0.6581	NPC194519
Remote Similarity	0.6577	NPC290470
Remote Similarity	0.6577	NPC154256
Remote Similarity	0.6575	NPC55300
Remote Similarity	0.6571	NPC293871
Remote Similarity	0.6571	NPC124433
Remote Similarity	0.657	NPC131440
Remote Similarity	0.6568	NPC274026
Remote Similarity	0.6561	NPC471321
Remote Similarity	0.6561	NPC471306
Remote Similarity	0.6558	NPC255253
Remote Similarity	0.6552	NPC24777
Remote Similarity	0.6549	NPC108875
Remote Similarity	0.6549	NPC38079
Remote Similarity	0.6548	NPC296858
Remote Similarity	0.6543	NPC14600
Remote Similarity	0.6543	NPC204848
Remote Similarity	0.6543	NPC312770
Remote Similarity	0.6543	NPC160607
Remote Similarity	0.6543	NPC41473
Remote Similarity	0.6538	NPC236347
Remote Similarity	0.6538	NPC323775
Remote Similarity	0.6538	NPC191037
Remote Similarity	0.6538	NPC58607
Remote Similarity	0.6538	NPC178284
Remote Similarity	0.6533	NPC164386
Remote Similarity	0.6524	NPC323204
Remote Similarity	0.6524	NPC123761
Remote Similarity	0.6519	NPC262641
Remote Similarity	0.6519	NPC5851
Remote Similarity	0.6519	NPC86030
Remote Similarity	0.6519	NPC26653
Remote Similarity	0.6519	NPC97326
Remote Similarity	0.6519	NPC270849
Remote Similarity	0.6513	NPC263835
Remote Similarity	0.6513	NPC232295
Remote Similarity	0.651	NPC213
Remote Similarity	0.651	NPC10286
Remote Similarity	0.6507	NPC137685
Remote Similarity	0.6507	NPC46844
Remote Similarity	0.6503	NPC231572
Remote Similarity	0.6497	NPC163332
Remote Similarity	0.6497	NPC292056
Remote Similarity	0.6497	NPC118787
Remote Similarity	0.6497	NPC183181
Remote Similarity	0.6497	NPC111247
Remote Similarity	0.6497	NPC147821
Remote Similarity	0.6497	NPC474119
Remote Similarity	0.6497	NPC41706
Remote Similarity	0.6497	NPC319625
Remote Similarity	0.6494	NPC59028
Remote Similarity	0.6494	NPC92191
Remote Similarity	0.6491	NPC133011
Remote Similarity	0.6491	NPC82285
Remote Similarity	0.6491	NPC28414
Remote Similarity	0.6491	NPC298924
Remote Similarity	0.649	NPC329980
Remote Similarity	0.649	NPC474214
Remote Similarity	0.6488	NPC277857
Remote Similarity	0.6488	NPC115144
Remote Similarity	0.6485	NPC475698
Remote Similarity	0.6483	NPC97811
Remote Similarity	0.6481	NPC307682
Remote Similarity	0.6479	NPC192596
Remote Similarity	0.6478	NPC472024
Remote Similarity	0.6478	NPC80600
Remote Similarity	0.6471	NPC207613
Remote Similarity	0.6467	NPC130926
Remote Similarity	0.6463	NPC189724
Remote Similarity	0.6463	NPC83289
Remote Similarity	0.6463	NPC212850
Remote Similarity	0.6456	NPC72529
Remote Similarity	0.6453	NPC233926
Remote Similarity	0.645	NPC471032
Remote Similarity	0.645	NPC470935
Remote Similarity	0.6447	NPC32152
Remote Similarity	0.6447	NPC24474
Remote Similarity	0.6447	NPC474320
Remote Similarity	0.6447	NPC311595
Remote Similarity	0.6447	NPC256369
Remote Similarity	0.6447	NPC163036
Remote Similarity	0.6446	NPC474553
Remote Similarity	0.6442	NPC193528
Remote Similarity	0.6438	NPC274732
Remote Similarity	0.6438	NPC118419
Remote Similarity	0.6433	NPC301713
Remote Similarity	0.6429	NPC473853
Remote Similarity	0.6429	NPC262156
Remote Similarity	0.6429	NPC343720
Remote Similarity	0.6429	NPC184651
Remote Similarity	0.6429	NPC470212
Remote Similarity	0.6429	NPC54872
Remote Similarity	0.6429	NPC113865
Remote Similarity	0.6429	NPC324571
Remote Similarity	0.6429	NPC312675
Remote Similarity	0.6424	NPC86947
Remote Similarity	0.642	NPC313375
Remote Similarity	0.642	NPC314725
Remote Similarity	0.6419	NPC115379
Remote Similarity	0.6415	NPC226788
Remote Similarity	0.6415	NPC202582
Remote Similarity	0.6415	NPC470258
Remote Similarity	0.6415	NPC222004
Remote Similarity	0.6415	NPC218856
Remote Similarity	0.6415	NPC190629
Remote Similarity	0.6415	NPC285339
Remote Similarity	0.6415	NPC210623
Remote Similarity	0.6415	NPC3439
Remote Similarity	0.6415	NPC273295
Remote Similarity	0.6414	NPC258171
Remote Similarity	0.6414	NPC186469
Remote Similarity	0.641	NPC95733
Remote Similarity	0.641	NPC62101
Remote Similarity	0.6408	NPC51633
Remote Similarity	0.6405	NPC160120
Remote Similarity	0.6405	NPC17388
Remote Similarity	0.6405	NPC289330
Remote Similarity	0.6405	NPC471308
Remote Similarity	0.6405	NPC53596
Remote Similarity	0.6405	NPC474131
Remote Similarity	0.6402	NPC299583
Remote Similarity	0.6402	NPC36434
Remote Similarity	0.6392	NPC172403
Remote Similarity	0.6392	NPC153990
Remote Similarity	0.6392	NPC198798
Remote Similarity	0.6389	NPC42383
Remote Similarity	0.6387	NPC471314
Remote Similarity	0.6387	NPC471315
Remote Similarity	0.6382	NPC474040
Remote Similarity	0.638	NPC470249
Remote Similarity	0.6379	NPC147091
Remote Similarity	0.6375	NPC114102
Remote Similarity	0.6375	NPC472338
Remote Similarity	0.6375	NPC262606
Remote Similarity	0.6374	NPC329969
Remote Similarity	0.6374	NPC47672
Remote Similarity	0.6369	NPC226601

Drug Structure

NPD2236 OpenBabel08211701392D 22 23 0 0 1 0 0 0 0 0999 V2000 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.3660 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 2.5981 0.5000 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 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 1.7321 0.0000 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 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 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 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 8 14 2 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011814
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	36920
ChEBI
CAS Number

Drug Properties

Molecular Weight	295.16
ALogP	0.3482
MLogP	2.78
XLogP	3.091
HDA	2
HBD	2
Rotatable Bonds	10
TPSA	66.79
RO5 Violation	0