NPASS drugs

Drug Information

Drug ID:	NPD9277
Drug Name:	Aminosalicylic Acid
Molecular Formula:	C7H7NO3
Canonical SMILES:	Nc1ccc(c(c1)O)C(=O)O
Standard InCHI:	InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
Standard InCHIKey:	WUBBRNOQWQTFEX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9277

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	221
0.1-0.2	1824
0.2-0.3	6299
0.3-0.4	6115
0.4-0.5	8482
0.5-0.6	7338
0.6-0.7	572
0.7-0.8	34
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
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	NPC301702
High Similarity	0.8841	NPC316574
High Similarity	0.8582	NPC181526
Intermediate Similarity	0.8485	NPC150323
Intermediate Similarity	0.8095	NPC323798
Intermediate Similarity	0.7838	NPC13696
Intermediate Similarity	0.7823	NPC314252
Intermediate Similarity	0.7815	NPC315829
Intermediate Similarity	0.781	NPC130931
Intermediate Similarity	0.7794	NPC229353

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB00233
ChEMBL	CHEMBL1169
IUPHAR/BPS
PharmaGKB	PA448382
KEGG Drug	D00162
PubChem CID
ChEBI	27565
CAS Number	65-49-6

Drug Properties

Molecular Weight	153.04
ALogP	-1.45
MLogP	1.79
XLogP	1.023
HDA	3
HBD	3
Rotatable Bonds	4
TPSA	83.55
RO5 Violation	0