NPASS drugs

Drug Information

Drug ID:	NPD539
Drug Name:
Molecular Formula:	C11H14O2S
Canonical SMILES:	C=C/C(=C/[C@@]1(C)SC(=C(C1=O)C)O)/C
Standard InCHI:	InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,13H,1H2,2-4H3/b7-6+/t11-/m1/s1
Standard InCHIKey:	HGCGJTZCWZFGBT-XUIVZRPNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD539

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	40
0.1-0.2	2132
0.2-0.3	15693
0.3-0.4	9652
0.4-0.5	2934
0.5-0.6	408
0.6-0.7	31
0.7-0.8	0
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
Remote Similarity	0.6774	NPC281195
Remote Similarity	0.661	NPC229046
Remote Similarity	0.661	NPC46565
Remote Similarity	0.6557	NPC297280
Remote Similarity	0.65	NPC45283
Remote Similarity	0.6429	NPC166788
Remote Similarity	0.6364	NPC322457
Remote Similarity	0.6364	NPC216921
Remote Similarity	0.6316	NPC8610
Remote Similarity	0.6316	NPC262558
Remote Similarity	0.6275	NPC38497
Remote Similarity	0.6271	NPC118788
Remote Similarity	0.6269	NPC475618
Remote Similarity	0.625	NPC471753
Remote Similarity	0.623	NPC37644
Remote Similarity	0.6154	NPC185839
Remote Similarity	0.614	NPC474202
Remote Similarity	0.614	NPC474362
Remote Similarity	0.6129	NPC474127
Remote Similarity	0.6111	NPC111474
Remote Similarity	0.6094	NPC474825
Remote Similarity	0.6066	NPC471751
Remote Similarity	0.6066	NPC477779
Remote Similarity	0.6038	NPC180840
Remote Similarity	0.6034	NPC477776
Remote Similarity	0.6034	NPC100380
Remote Similarity	0.6034	NPC471752
Remote Similarity	0.6029	NPC150162
Remote Similarity	0.6	NPC221467
Remote Similarity	0.6	NPC189700
Remote Similarity	0.6	NPC225974
Remote Similarity	0.597	NPC64985
Remote Similarity	0.5968	NPC296311
Remote Similarity	0.5965	NPC477686
Remote Similarity	0.5909	NPC38455
Remote Similarity	0.5909	NPC133600
Remote Similarity	0.5902	NPC477458
Remote Similarity	0.5902	NPC477777
Remote Similarity	0.5893	NPC180871
Remote Similarity	0.5893	NPC67761
Remote Similarity	0.5893	NPC88079
Remote Similarity	0.5893	NPC108494
Remote Similarity	0.5893	NPC209279
Remote Similarity	0.5893	NPC51758
Remote Similarity	0.5893	NPC194586
Remote Similarity	0.5893	NPC68889
Remote Similarity	0.5882	NPC12889
Remote Similarity	0.5882	NPC190049
Remote Similarity	0.5882	NPC473737
Remote Similarity	0.5873	NPC300121
Remote Similarity	0.5873	NPC129710
Remote Similarity	0.5873	NPC322461
Remote Similarity	0.5862	NPC191337
Remote Similarity	0.5846	NPC192843
Remote Similarity	0.5846	NPC281230
Remote Similarity	0.5846	NPC71755
Remote Similarity	0.5833	NPC267110
Remote Similarity	0.5821	NPC130953
Remote Similarity	0.5806	NPC137396
Remote Similarity	0.5789	NPC301972
Remote Similarity	0.5781	NPC478117
Remote Similarity	0.5781	NPC317548
Remote Similarity	0.5769	NPC269641
Remote Similarity	0.5741	NPC155880
Remote Similarity	0.5741	NPC92863
Remote Similarity	0.5738	NPC15325
Remote Similarity	0.5738	NPC288381
Remote Similarity	0.5738	NPC176819
Remote Similarity	0.5738	NPC20934
Remote Similarity	0.5738	NPC163984
Remote Similarity	0.5738	NPC27264
Remote Similarity	0.5738	NPC228776
Remote Similarity	0.5738	NPC32351
Remote Similarity	0.5738	NPC58970
Remote Similarity	0.5735	NPC260573
Remote Similarity	0.5714	NPC69898
Remote Similarity	0.5714	NPC220766
Remote Similarity	0.5714	NPC474141
Remote Similarity	0.5714	NPC7940
Remote Similarity	0.5714	NPC295777
Remote Similarity	0.5714	NPC61177
Remote Similarity	0.5714	NPC188596
Remote Similarity	0.5714	NPC284224
Remote Similarity	0.5692	NPC325977
Remote Similarity	0.569	NPC6963
Remote Similarity	0.569	NPC25771
Remote Similarity	0.569	NPC304079
Remote Similarity	0.5686	NPC266979
Remote Similarity	0.5672	NPC203233
Remote Similarity	0.5672	NPC143834
Remote Similarity	0.5667	NPC91962
Remote Similarity	0.5652	NPC167256
Remote Similarity	0.5652	NPC132243
Remote Similarity	0.5645	NPC64866
Remote Similarity	0.5645	NPC30433
Remote Similarity	0.5645	NPC48162
Remote Similarity	0.5645	NPC148056
Remote Similarity	0.5645	NPC43053
Remote Similarity	0.5636	NPC217923
Remote Similarity	0.5634	NPC315115
Remote Similarity	0.5634	NPC191233
Remote Similarity	0.5625	NPC218486
Remote Similarity	0.5625	NPC189677
Remote Similarity	0.5616	NPC474060
Remote Similarity	0.5616	NPC470693
Remote Similarity	0.56	NPC238948
Remote Similarity	0.56	NPC316851
Remote Similarity	0.56	NPC215745
Remote Similarity	0.56	NPC12815

Drug Structure

External Identifiers

TTD	DAP001521; DPR000108
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	445629
ChEBI
CAS Number

Drug Properties

Molecular Weight	210.07
ALogP	2.9103
MLogP	2.34
XLogP	2.458
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	62.6
RO5 Violation	0