NPASS drugs

Drug Information

Drug ID:	NPD9611
Drug Name:	Phenylpropanolamine
Molecular Formula:	C9H13NO
Canonical SMILES:	OC(c1ccccc1)C(N)C
Standard InCHI:	"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3"
Standard InCHIKey:	DLNKOYKMWOXYQA-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9611

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	138470
0.1-0.2	69733
0.2-0.3	3279
0.3-0.4	181
0.4-0.5	45
0.5-0.6	8
0.6-0.7	13
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	6

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	1.0	NPC164514
High Similarity	1.0	NPC303611
High Similarity	1.0	NPC108606
High Similarity	1.0	NPC199972
High Similarity	1.0	NPC603328
High Similarity	1.0	NPC611672
Remote Similarity	0.6667	NPC147000
Remote Similarity	0.6667	NPC226778
Remote Similarity	0.6667	NPC304078
Remote Similarity	0.6667	NPC304761
Remote Similarity	0.6667	NPC286400
Remote Similarity	0.6667	NPC599866
Remote Similarity	0.6667	NPC606653
Remote Similarity	0.6667	NPC607075
Remote Similarity	0.6667	NPC611822
Remote Similarity	0.6429	NPC150254
Remote Similarity	0.6364	NPC103326
Remote Similarity	0.6364	NPC99394
Remote Similarity	0.6364	NPC87299
Remote Similarity	0.5769	NPC215351
Remote Similarity	0.5769	NPC20142
Remote Similarity	0.5769	NPC136407
Remote Similarity	0.5385	NPC329319
Remote Similarity	0.5385	NPC162419
Remote Similarity	0.5385	NPC519509
Remote Similarity	0.5185	NPC262471
Remote Similarity	0.5185	NPC324746

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	151.1
ALogP	-1.2597
MLogP	2.23
XLogP	2.13
HDA	2
HBD	2
Rotatable Bonds	5
TPSA	46.25
RO5 Violation	0