NPASS drugs

Drug Information

Drug ID:	NPD9116
Drug Name:	dicycloplatin
Molecular Formula:	C6H8O4
Canonical SMILES:	OC(=O)C1(CCC1)C(=O)O
Standard InCHI:	InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
Standard InCHIKey:	CCQPAEQGAVNNIA-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9116

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	608
0.1-0.2	11323
0.2-0.3	11210
0.3-0.4	6851
0.4-0.5	740
0.5-0.6	127
0.6-0.7	29
0.7-0.8	2
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	0.7179	NPC328569
Intermediate Similarity	0.7111	NPC310220
Remote Similarity	0.6977	NPC325454
Remote Similarity	0.6744	NPC252843
Remote Similarity	0.6667	NPC174368
Remote Similarity	0.6591	NPC38930
Remote Similarity	0.6585	NPC328710
Remote Similarity	0.6585	NPC18224
Remote Similarity	0.6585	NPC125575
Remote Similarity	0.65	NPC241404
Remote Similarity	0.6444	NPC3531
Remote Similarity	0.6341	NPC280532
Remote Similarity	0.6327	NPC133771
Remote Similarity	0.6316	NPC3343
Remote Similarity	0.6304	NPC240109
Remote Similarity	0.6275	NPC293378
Remote Similarity	0.6275	NPC476469
Remote Similarity	0.625	NPC151140
Remote Similarity	0.625	NPC104195
Remote Similarity	0.625	NPC122768
Remote Similarity	0.625	NPC61066
Remote Similarity	0.619	NPC94196
Remote Similarity	0.619	NPC175342
Remote Similarity	0.617	NPC248763
Remote Similarity	0.617	NPC325452
Remote Similarity	0.6136	NPC134782
Remote Similarity	0.6098	NPC320981
Remote Similarity	0.6047	NPC127142
Remote Similarity	0.6047	NPC7814
Remote Similarity	0.6	NPC206924
Remote Similarity	0.6	NPC317945
Remote Similarity	0.5926	NPC317680
Remote Similarity	0.5918	NPC319680
Remote Similarity	0.5909	NPC317203
Remote Similarity	0.5909	NPC250870
Remote Similarity	0.5909	NPC168052
Remote Similarity	0.5909	NPC191084
Remote Similarity	0.5897	NPC314668
Remote Similarity	0.5897	NPC149209
Remote Similarity	0.587	NPC268826
Remote Similarity	0.5818	NPC19676
Remote Similarity	0.5818	NPC65985
Remote Similarity	0.5818	NPC323401
Remote Similarity	0.58	NPC55023
Remote Similarity	0.5778	NPC1037
Remote Similarity	0.5778	NPC155263
Remote Similarity	0.5745	NPC183424
Remote Similarity	0.5745	NPC118968
Remote Similarity	0.5745	NPC294085
Remote Similarity	0.5745	NPC214610
Remote Similarity	0.5714	NPC289686
Remote Similarity	0.5714	NPC325102
Remote Similarity	0.5714	NPC6883
Remote Similarity	0.5686	NPC314679
Remote Similarity	0.5682	NPC307027
Remote Similarity	0.566	NPC46254
Remote Similarity	0.5652	NPC158179
Remote Similarity	0.5652	NPC109026
Remote Similarity	0.5614	NPC68743
Remote Similarity	0.5614	NPC60830
Remote Similarity	0.561	NPC55956
Remote Similarity	0.561	NPC236709

Drug Structure

External Identifiers

TTD	DIB003698
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	144.04
ALogP	-1.0126
MLogP	1.68
XLogP	0.274
HDA	4
HBD	2
Rotatable Bonds	4
TPSA	74.6
RO5 Violation	0