NPASS drugs

Drug Information

Drug ID:	NPD316
Drug Name:	Etilefrine
Molecular Formula:	C10H15NO2
Canonical SMILES:	CCNCC(c1cccc(c1)O)O
Standard InCHI:	InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3
Standard InCHIKey:	SQVIAVUSQAWMKL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD316

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	89
0.1-0.2	701
0.2-0.3	3630
0.3-0.4	9265
0.4-0.5	7191
0.5-0.6	7915
0.6-0.7	1858
0.7-0.8	218
0.8-0.85	9
0.85-0.9	8
0.9-0.95	5
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	0.9909	NPC137096
High Similarity	0.9083	NPC323775
High Similarity	0.9083	NPC322366
High Similarity	0.9083	NPC236347
High Similarity	0.9035	NPC213
High Similarity	0.9035	NPC10286
High Similarity	0.8644	NPC85276
High Similarity	0.8636	NPC68055
High Similarity	0.8545	NPC327226
High Similarity	0.8509	NPC290566

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB001111
DrugBank	DB08985
ChEMBL	CHEMBL86882
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07931
PubChem CID
ChEBI	91518
CAS Number	709-55-7

Drug Properties

Molecular Weight	181.11
ALogP	-1.0271
MLogP	2.23
XLogP	0.887
HDA	2
HBD	3
Rotatable Bonds	7
TPSA	52.49
RO5 Violation	0