NPASS drugs

Drug Information

Drug ID:	NPD291
Drug Name:	Guaifenesin
Molecular Formula:	C10H14O4
Canonical SMILES:	OCC(COc1ccccc1OC)O
Standard InCHI:	InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3
Standard InCHIKey:	HSRJKNPTNIJEKV-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD291

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	165
0.1-0.2	1259
0.2-0.3	5595
0.3-0.4	9046
0.4-0.5	3259
0.5-0.6	7204
0.6-0.7	3649
0.7-0.8	684
0.8-0.85	23
0.85-0.9	4
0.9-0.95	2
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	0.9175	NPC314803
High Similarity	0.9043	NPC318429
High Similarity	0.8763	NPC114325
High Similarity	0.8723	NPC206876
High Similarity	0.8641	NPC41594
High Similarity	0.8558	NPC194034
Intermediate Similarity	0.8491	NPC46844
Intermediate Similarity	0.8455	NPC9248
Intermediate Similarity	0.8378	NPC228907
Intermediate Similarity	0.8365	NPC307875

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB00874
ChEMBL	CHEMBL980
IUPHAR/BPS	7617
PharmaGKB	PA449818
KEGG Drug	D00337
PubChem CID
ChEBI	5551
CAS Number	93-14-1

Drug Properties

Molecular Weight	198.09
ALogP	-1.1537
MLogP	2.12
XLogP	0.527
HDA	2
HBD	2
Rotatable Bonds	8
TPSA	58.92
RO5 Violation	0