NPASS drugs

Drug Information

Drug ID:	NPD9616
Drug Name:	Phenylephrine
Molecular Formula:	C9H13NO2
Canonical SMILES:	CNC[C@@H](c1cccc(c1)O)O
Standard InCHI:	InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
Standard InCHIKey:	SONNWYBIRXJNDC-VIFPVBQESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9616

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	88
0.1-0.2	694
0.2-0.3	3514
0.3-0.4	9384
0.4-0.5	6985
0.5-0.6	8050
0.6-0.7	1902
0.7-0.8	242
0.8-0.85	17
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	1.0	NPC137096
High Similarity	0.916	NPC236347
High Similarity	0.916	NPC323775
High Similarity	0.9115	NPC10286
High Similarity	0.9115	NPC213
High Similarity	0.9	NPC322366
High Similarity	0.8718	NPC85276
High Similarity	0.8716	NPC68055
High Similarity	0.8624	NPC327226
High Similarity	0.8584	NPC145638

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DAP000224; DIB013991
DrugBank	DB00388
ChEMBL	CHEMBL1215
IUPHAR/BPS	485
PharmaGKB	PA450935
KEGG Drug
PubChem CID	6041
ChEBI	8093
CAS Number	59-42-7

Drug Properties

Molecular Weight	167.09
ALogP	-1.2775
MLogP	2.12
XLogP	0.464
HDA	2
HBD	3
Rotatable Bonds	6
TPSA	52.49
RO5 Violation	0