NPASS drugs

Drug Information

Drug ID:	NPD973
Drug Name:	ralitoline
Molecular Formula:	C13H13ClN2O2S
Canonical SMILES:	OC(=Nc1c(C)cccc1Cl)/C=C/1SCC(=O)N1C
Standard InCHI:	InChI=1S/C13H13ClN2O2S/c1-8-4-3-5-9(14)13(8)15-10(17)6-12-16(2)11(18)7-19-12/h3-6H,7H2,1-2H3,(H,15,17)/b12-6-
Standard InCHIKey:	YJXQTIXFPYPQFT-SDQBBNPISA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD973

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	98
0.1-0.2	2774
0.2-0.3	12295
0.3-0.4	11525
0.4-0.5	3471
0.5-0.6	692
0.6-0.7	34
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	0.7059	NPC317564
Remote Similarity	0.6918	NPC325599
Remote Similarity	0.686	NPC78154
Remote Similarity	0.6767	NPC475013
Remote Similarity	0.6667	NPC476048
Remote Similarity	0.637	NPC476950
Remote Similarity	0.6333	NPC313352
Remote Similarity	0.6284	NPC187231
Remote Similarity	0.621	NPC53492
Remote Similarity	0.6209	NPC122553
Remote Similarity	0.6197	NPC228515
Remote Similarity	0.6176	NPC164802
Remote Similarity	0.617	NPC147957
Remote Similarity	0.6165	NPC178681
Remote Similarity	0.6165	NPC471310
Remote Similarity	0.6116	NPC307456
Remote Similarity	0.6115	NPC478040
Remote Similarity	0.6111	NPC316582
Remote Similarity	0.6107	NPC150863
Remote Similarity	0.6096	NPC283130
Remote Similarity	0.6096	NPC328683
Remote Similarity	0.6094	NPC473661
Remote Similarity	0.6093	NPC207428
Remote Similarity	0.609	NPC470301
Remote Similarity	0.608	NPC473031
Remote Similarity	0.6074	NPC313810
Remote Similarity	0.6067	NPC226662
Remote Similarity	0.6051	NPC238499
Remote Similarity	0.604	NPC478079
Remote Similarity	0.6038	NPC470824
Remote Similarity	0.6031	NPC472258
Remote Similarity	0.6029	NPC471447
Remote Similarity	0.6028	NPC471318
Remote Similarity	0.6028	NPC470550
Remote Similarity	0.6016	NPC15839
Remote Similarity	0.5987	NPC468984
Remote Similarity	0.5985	NPC37584
Remote Similarity	0.5975	NPC477890
Remote Similarity	0.5964	NPC477887
Remote Similarity	0.5963	NPC254798
Remote Similarity	0.596	NPC472245
Remote Similarity	0.596	NPC300315
Remote Similarity	0.596	NPC280807
Remote Similarity	0.5957	NPC296163
Remote Similarity	0.5956	NPC474559
Remote Similarity	0.5956	NPC143516
Remote Similarity	0.5942	NPC77294
Remote Similarity	0.5923	NPC71140
Remote Similarity	0.5915	NPC205652
Remote Similarity	0.5912	NPC474973
Remote Similarity	0.5912	NPC474804
Remote Similarity	0.5912	NPC130898
Remote Similarity	0.5912	NPC45033
Remote Similarity	0.5909	NPC184437
Remote Similarity	0.5902	NPC475289
Remote Similarity	0.5902	NPC475573
Remote Similarity	0.5901	NPC324445
Remote Similarity	0.5887	NPC474088
Remote Similarity	0.5886	NPC22082
Remote Similarity	0.5886	NPC186284
Remote Similarity	0.5882	NPC469974
Remote Similarity	0.5875	NPC470822
Remote Similarity	0.5864	NPC13470
Remote Similarity	0.5862	NPC220698
Remote Similarity	0.5862	NPC264580
Remote Similarity	0.5845	NPC187036
Remote Similarity	0.5824	NPC328270
Remote Similarity	0.5802	NPC470440
Remote Similarity	0.5802	NPC476483
Remote Similarity	0.58	NPC474926
Remote Similarity	0.5793	NPC192209
Remote Similarity	0.5783	NPC200214
Remote Similarity	0.5781	NPC297532
Remote Similarity	0.5764	NPC288232
Remote Similarity	0.5762	NPC250476
Remote Similarity	0.5752	NPC477432
Remote Similarity	0.574	NPC477591
Remote Similarity	0.5735	NPC329375
Remote Similarity	0.5733	NPC317758
Remote Similarity	0.5723	NPC315051
Remote Similarity	0.5723	NPC216713
Remote Similarity	0.5714	NPC471680
Remote Similarity	0.5714	NPC473676
Remote Similarity	0.5714	NPC115049
Remote Similarity	0.5714	NPC277157
Remote Similarity	0.5705	NPC316104
Remote Similarity	0.5705	NPC162417
Remote Similarity	0.5704	NPC75496
Remote Similarity	0.5703	NPC262295
Remote Similarity	0.5696	NPC89489
Remote Similarity	0.5695	NPC205946
Remote Similarity	0.569	NPC91895
Remote Similarity	0.568	NPC104345
Remote Similarity	0.5677	NPC476687
Remote Similarity	0.5677	NPC40364
Remote Similarity	0.5677	NPC476689
Remote Similarity	0.5677	NPC476685
Remote Similarity	0.5669	NPC300299
Remote Similarity	0.5665	NPC475920
Remote Similarity	0.566	NPC469560
Remote Similarity	0.5659	NPC12429
Remote Similarity	0.5659	NPC262393
Remote Similarity	0.5659	NPC111233
Remote Similarity	0.5649	NPC314431
Remote Similarity	0.5636	NPC471957
Remote Similarity	0.5633	NPC267508
Remote Similarity	0.5625	NPC472243
Remote Similarity	0.5625	NPC203076
Remote Similarity	0.5625	NPC243162
Remote Similarity	0.5616	NPC14672
Remote Similarity	0.5616	NPC315276
Remote Similarity	0.5616	NPC285926
Remote Similarity	0.5615	NPC470877
Remote Similarity	0.5614	NPC68650
Remote Similarity	0.5613	NPC231382
Remote Similarity	0.56	NPC116961

Drug Structure

External Identifiers

TTD	DIB013431
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	296.04
ALogP	1.5314
MLogP	2.23
XLogP	2.543
HDA	4
HBD	1
Rotatable Bonds	6
TPSA	78.2
RO5 Violation	0