NPASS drugs

Drug Information

Drug ID:	NPD9092
Drug Name:	5-hydroxymethyl-2-furfural (sickle cell disease), AesRx LLC
Molecular Formula:	C6H6O3
Canonical SMILES:	OCc1ccc(o1)C=O
Standard InCHI:	InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
Standard InCHIKey:	NOEGNKMFWQHSLB-UHFFFAOYSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9092

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	254
0.1-0.2	2014
0.2-0.3	6213
0.3-0.4	7889
0.4-0.5	4469
0.5-0.6	7572
0.6-0.7	2387
0.7-0.8	80
0.8-0.85	4
0.85-0.9	2
0.9-0.95	5
0.95-1	1

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	NPC107482
High Similarity	0.9469	NPC244293
High Similarity	0.9266	NPC209111
High Similarity	0.9204	NPC328451
High Similarity	0.9107	NPC311987
High Similarity	0.906	NPC272487
High Similarity	0.8909	NPC219969
High Similarity	0.8624	NPC217226
Intermediate Similarity	0.8482	NPC298087
Intermediate Similarity	0.8348	NPC229387

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB011740
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	126.03
ALogP	-0.7952
MLogP	1.79
XLogP	0.422
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	50.44
RO5 Violation	0