NPASS drugs

Drug Information

Drug ID:	NPD9615
Drug Name:	Phenylephrine Hydrochloride
Molecular Formula:	C9H13NO2.ClH
Canonical SMILES:	CNC[C@@H](c1cccc(c1)O)O.Cl
Standard InCHI:	"InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H/t9-;/m0./s1"
Standard InCHIKey:	OCYSGIYOVXAGKQ-FVGYRXGTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9615

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	149222
0.1-0.2	59690
0.2-0.3	2669
0.3-0.4	118
0.4-0.5	28
0.5-0.6	0
0.6-0.7	11
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9667	NPC137096
High Similarity	0.9667	NPC612014
Remote Similarity	0.6571	NPC323775
Remote Similarity	0.6571	NPC236347
Remote Similarity	0.6571	NPC599888
Remote Similarity	0.6571	NPC611709
Remote Similarity	0.6471	NPC124830
Remote Similarity	0.6471	NPC213
Remote Similarity	0.6471	NPC10286
Remote Similarity	0.6471	NPC604424
Remote Similarity	0.6471	NPC609563
Remote Similarity	0.6061	NPC327226
Remote Similarity	0.6061	NPC503351

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

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