NPASS drugs

Drug Information

Drug ID:	NPD8995
Drug Name:
Molecular Formula:	C6H12O6
Canonical SMILES:	OC1C(O)C(O)C(C(C1O)O)O
Standard InCHI:	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
Standard InCHIKey:	CDAISMWEOUEBRE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8995

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	681
0.1-0.2	7478
0.2-0.3	14929
0.3-0.4	6615
0.4-0.5	889
0.5-0.6	192
0.6-0.7	58
0.7-0.8	31
0.8-0.85	3
0.85-0.9	7
0.9-0.95	2
0.95-1	5

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC88278
High Similarity	1.0	NPC102981
High Similarity	1.0	NPC227707
High Similarity	1.0	NPC111882
High Similarity	1.0	NPC99573
High Similarity	0.9024	NPC207656
High Similarity	0.9024	NPC107091
High Similarity	0.8649	NPC66052
High Similarity	0.8649	NPC293908
High Similarity	0.8649	NPC325034

Showing 1 to 10 of 137 entries

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Drug Structure

External Identifiers

TTD	DNC000974; DNC001312
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	892
ChEBI
CAS Number

Drug Properties

Molecular Weight	180.06
ALogP	-3.0642
MLogP	1.46
XLogP	-1.458
HDA	6
HBD	6
Rotatable Bonds	6
TPSA	121.38
RO5 Violation	1