NPASS drugs

Drug Information

Drug ID:	NPD9612
Drug Name:	Phenylpropanolamine
Molecular Formula:	C9H13NO
Canonical SMILES:	O[C@@H](c1ccccc1)[C@H](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/t7-,9-/m1/s1
Standard InCHIKey:	DLNKOYKMWOXYQA-VXNVDRBHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD9612

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	67
0.1-0.2	521
0.2-0.3	2983
0.3-0.4	9943
0.4-0.5	11487
0.5-0.6	4758
0.6-0.7	970
0.7-0.8	131
0.8-0.85	16
0.85-0.9	2
0.9-0.95	5
0.95-1	7

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	NPC108606
High Similarity	1.0	NPC164514
High Similarity	1.0	NPC303611
High Similarity	1.0	NPC226096
High Similarity	1.0	NPC290515
High Similarity	0.967	NPC20142
High Similarity	0.967	NPC215351
High Similarity	0.9479	NPC226778
High Similarity	0.9479	NPC147000
High Similarity	0.9479	NPC304761

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNC001144; DAP000899; DNC000815
DrugBank	DB00397
ChEMBL	CHEMBL2092846
IUPHAR/BPS
PharmaGKB	PA164748965
KEGG Drug
PubChem CID	26934
ChEBI	36
CAS Number	14838-15-4

Drug Properties

Molecular Weight	151.10
ALogP	-1.2597
MLogP	2.23
XLogP	2.13
HDA	2
HBD	2
Rotatable Bonds	5
TPSA	46.25
RO5 Violation	0