NPASS drugs

Drug Information

Drug ID:	NPD9377
Drug Name:	Dopamine Hydrochloride
Molecular Formula:	C8H11NO2.ClH
Canonical SMILES:	NCCc1ccc(c(c1)O)O.Cl
Standard InCHI:	InChI=1S/C8H11NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H
Standard InCHIKey:	CTENFNNZBMHDDG-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9377

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	118
0.1-0.2	1073
0.2-0.3	5218
0.3-0.4	8592
0.4-0.5	4899
0.5-0.6	7581
0.6-0.7	2825
0.7-0.8	524
0.8-0.85	39
0.85-0.9	14
0.9-0.95	6
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	NPC146422
High Similarity	0.9455	NPC85276
High Similarity	0.9286	NPC115627
High Similarity	0.9286	NPC118522
High Similarity	0.9286	NPC169207
High Similarity	0.9135	NPC68055
High Similarity	0.9091	NPC142599
High Similarity	0.8966	NPC140359
High Similarity	0.8966	NPC13020
High Similarity	0.8846	NPC125732

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	153.08
ALogP	-1.4033
MLogP	2.01
XLogP	0.57
HDA	1
HBD	3
Rotatable Bonds	5
TPSA	66.48
RO5 Violation	0