NPASS drugs

Drug Information

Drug ID:	NPD9266
Drug Name:	Salicylic Acid
Molecular Formula:	C7H6O3
Canonical SMILES:	OC(=O)c1ccccc1O
Standard InCHI:	InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
Standard InCHIKey:	YGSDEFSMJLZEOE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9266

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	233
0.1-0.2	1436
0.2-0.3	3320
0.3-0.4	8491
0.4-0.5	4979
0.5-0.6	5544
0.6-0.7	5610
0.7-0.8	1137
0.8-0.85	97
0.85-0.9	31
0.9-0.95	11
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	NPC100551
High Similarity	0.934	NPC223004
High Similarity	0.934	NPC211421
High Similarity	0.9259	NPC312800
High Similarity	0.9259	NPC128825
High Similarity	0.9135	NPC303264
High Similarity	0.9091	NPC94637
High Similarity	0.9091	NPC241089
High Similarity	0.9048	NPC224584
High Similarity	0.9009	NPC90522

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DAP000731; DNC008510; DIB012270; DIB016742
DrugBank	DB00936
ChEMBL	CHEMBL424
IUPHAR/BPS	4306
PharmaGKB	PA451299
KEGG Drug	D00097
PubChem CID	338
ChEBI	16914
CAS Number	69-72-7

Drug Properties

Molecular Weight	138.03
ALogP	-0.7001
MLogP	1.9
XLogP	2.264
HDA	2
HBD	2
Rotatable Bonds	3
TPSA	57.53
RO5 Violation	0