NPASS drugs

Drug Information

Drug ID:	NPD9717
Drug Name:	Aspirin
Molecular Formula:	C9H8O4
Canonical SMILES:	CC(=O)Oc1ccccc1C(=O)O
Standard InCHI:	InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
Standard InCHIKey:	BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9717

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	191
0.1-0.2	1181
0.2-0.3	3152
0.3-0.4	7047
0.4-0.5	5897
0.5-0.6	3203
0.6-0.7	6113
0.7-0.8	3796
0.8-0.85	275
0.85-0.9	27
0.9-0.95	6
0.95-1	2

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	NPC311219
High Similarity	0.9569	NPC230951
High Similarity	0.9256	NPC4164
High Similarity	0.9145	NPC217423
High Similarity	0.9138	NPC188907
High Similarity	0.9068	NPC94637
High Similarity	0.906	NPC128825
High Similarity	0.9016	NPC6888
High Similarity	0.8992	NPC90522
High Similarity	0.8992	NPC328459

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DAP000843; DAP001506; DNCL001719
DrugBank	DB00945
ChEMBL	CHEMBL25
IUPHAR/BPS	4139
PharmaGKB	PA448497
KEGG Drug	D00109
PubChem CID	2244
ChEBI	15365
CAS Number	50-78-2

Drug Properties

Molecular Weight	180.04
ALogP	-0.321
MLogP	2.01
XLogP	2.575
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	63.6
RO5 Violation	0