NPASS drugs

Drug Information

Drug ID:	NPD447
Drug Name:	ALS-886
Molecular Formula:	C11H10O6
Canonical SMILES:	CC(=O)Oc1c(cccc1C(=O)O)OC(=O)C
Standard InCHI:	InChI=1S/C11H10O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)
Standard InCHIKey:	NYIZXMGNIUSNKL-UHFFFAOYSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD447

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	246
0.1-0.2	1216
0.2-0.3	3220
0.3-0.4	7046
0.4-0.5	5662
0.5-0.6	2649
0.6-0.7	5436
0.7-0.8	5101
0.8-0.85	289
0.85-0.9	24
0.9-0.95	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9127	NPC311219
High Similarity	0.8923	NPC71525
High Similarity	0.8759	NPC207516
High Similarity	0.874	NPC230951
High Similarity	0.8667	NPC295406
High Similarity	0.8667	NPC289572
High Similarity	0.8667	NPC200422
High Similarity	0.8667	NPC157478
High Similarity	0.8647	NPC261759
High Similarity	0.8611	NPC285527

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB012127
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	238.05
ALogP	-0.4022
MLogP	2.01
XLogP	2.141
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	89.9
RO5 Violation	0