NPASS drugs

Drug Information

Drug ID:	NPD9365
Drug Name:	2-Phenoxyethanol
Molecular Formula:	C8H10O2
Canonical SMILES:	OCCOc1ccccc1
Standard InCHI:	InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Standard InCHIKey:	QCDWFXQBSFUVSP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9365

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	157
0.1-0.2	1603
0.2-0.3	7229
0.3-0.4	7458
0.4-0.5	3845
0.5-0.6	7683
0.6-0.7	2639
0.7-0.8	250
0.8-0.85	19
0.85-0.9	4
0.9-0.95	2
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	NPC318429
High Similarity	0.9032	NPC132725
High Similarity	0.9032	NPC314803
High Similarity	0.8636	NPC125306
High Similarity	0.8586	NPC194034
High Similarity	0.8571	NPC17537
High Similarity	0.8556	NPC206876
Intermediate Similarity	0.8488	NPC124576
Intermediate Similarity	0.8454	NPC51633
Intermediate Similarity	0.8427	NPC23837

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	138.07
ALogP	-0.5912
MLogP	2.12
XLogP	1.854
HDA	1
HBD	1
Rotatable Bonds	4
TPSA	29.46
RO5 Violation	0