NPASS drugs

Drug Information

Drug ID:	NPD643
Drug Name:
Molecular Formula:	C11H6O3
Canonical SMILES:	O=c1ccc2c(o1)cc1c(c2)cco1
Standard InCHI:	InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
Standard InCHIKey:	ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD643

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	336
0.1-0.2	1498
0.2-0.3	3322
0.3-0.4	7694
0.4-0.5	5154
0.5-0.6	3459
0.6-0.7	4638
0.7-0.8	3950
0.8-0.85	733
0.85-0.9	76
0.9-0.95	22
0.95-1	8

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	NPC51146
High Similarity	1.0	NPC166858
High Similarity	0.9855	NPC246903
High Similarity	0.9645	NPC266743
High Similarity	0.9577	NPC88445
High Similarity	0.9574	NPC304443
High Similarity	0.9574	NPC74539
High Similarity	0.951	NPC191104
High Similarity	0.9496	NPC254010
High Similarity	0.9493	NPC262635

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNC001160
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6199
ChEBI
CAS Number

Drug Properties

Molecular Weight	186.03
ALogP	0.1159
MLogP	2.34
XLogP	2.134
HDA	1
HBD	0
Rotatable Bonds	0
TPSA	39.44
RO5 Violation	0