NPASS drugs

Drug Information

Drug ID:	NPD314
Drug Name:	Ephedrine
Molecular Formula:	C10H15NO
Canonical SMILES:	CN[C@H]([C@@H](c1ccccc1)O)C
Standard InCHI:	InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
Standard InCHIKey:	KWGRBVOPPLSCSI-WPRPVWTQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD314

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	74
0.1-0.2	546
0.2-0.3	3508
0.3-0.4	9769
0.4-0.5	11888
0.5-0.6	4238
0.6-0.7	751
0.7-0.8	94
0.8-0.85	5
0.85-0.9	3
0.9-0.95	9
0.95-1	5

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	NPC147000
High Similarity	1.0	NPC304761
High Similarity	1.0	NPC150254
High Similarity	1.0	NPC226778
High Similarity	0.9792	NPC327226
High Similarity	0.9479	NPC108606
High Similarity	0.9479	NPC303611
High Similarity	0.9479	NPC226096
High Similarity	0.9479	NPC290515
High Similarity	0.9479	NPC164514

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DAP000228
DrugBank	DB01364
ChEMBL	CHEMBL211456
IUPHAR/BPS	556
PharmaGKB	PA449466
KEGG Drug	D00124
PubChem CID	9294
ChEBI	15407
CAS Number	299-42-3

Drug Properties

Molecular Weight	165.12
ALogP	-0.8279
MLogP	2.34
XLogP	2.52
HDA	2
HBD	2
Rotatable Bonds	6
TPSA	32.26
RO5 Violation	0