NPASS drugs

Drug Information

Drug ID:	NPD9569
Drug Name:	Levodopa
Molecular Formula:	C9H11NO4
Canonical SMILES:	OC(=O)[C@H](Cc1ccc(c(c1)O)O)N
Standard InCHI:	InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
Standard InCHIKey:	WTDRDQBEARUVNC-LURJTMIESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9569

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	797
0.2-0.3	3114
0.3-0.4	9709
0.4-0.5	4041
0.5-0.6	9776
0.6-0.7	3032
0.7-0.8	276
0.8-0.85	11
0.85-0.9	7
0.9-0.95	5
0.95-1	4

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	NPC145888
High Similarity	1.0	NPC16031
High Similarity	1.0	NPC161593
High Similarity	0.9677	NPC88667
High Similarity	0.9431	NPC321561
High Similarity	0.9091	NPC66518
High Similarity	0.9	NPC281686
High Similarity	0.9	NPC188867
High Similarity	0.9	NPC106551
High Similarity	0.8855	NPC6913

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB006947; DAP000209
DrugBank	DB01235
ChEMBL	CHEMBL1009
IUPHAR/BPS	3639
PharmaGKB	PA450213
KEGG Drug	D00059
PubChem CID	6047
ChEBI	15765
CAS Number	59-92-7

Drug Properties

Molecular Weight	197.07
ALogP	-2.005
MLogP	1.9
XLogP	-2.111
HDA	3
HBD	4
Rotatable Bonds	7
TPSA	103.78
RO5 Violation	0