NPASS drugs

Drug Information

Drug ID:	NPD257
Drug Name:	Methyldopa (Racemic)
Molecular Formula:	C10H13NO4
Canonical SMILES:	OC(=O)C(Cc1ccc(c(c1)O)O)(N)C
Standard InCHI:	"InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)"
Standard InCHIKey:	CJCSPKMFHVPWAR-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD257

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	101784
0.1-0.2	96497
0.2-0.3	12446
0.3-0.4	889
0.4-0.5	105
0.5-0.6	10
0.6-0.7	5
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	1.0	NPC321561
High Similarity	1.0	NPC611679
Remote Similarity	0.6316	NPC161593
Remote Similarity	0.6316	NPC145888
Remote Similarity	0.6316	NPC16031
Remote Similarity	0.6316	NPC611403
Remote Similarity	0.6053	NPC222084
Remote Similarity	0.5897	NPC63126
Remote Similarity	0.5897	NPC263994
Remote Similarity	0.5897	NPC117193
Remote Similarity	0.5897	NPC606688
Remote Similarity	0.5897	NPC608696
Remote Similarity	0.5476	NPC98044
Remote Similarity	0.5455	NPC170509
Remote Similarity	0.5455	NPC519450
Remote Similarity	0.5349	NPC562172
Remote Similarity	0.5128	NPC326270

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	211.08
ALogP	-1.4345
MLogP	2.01
XLogP	-2.001
HDA	3
HBD	4
Rotatable Bonds	8
TPSA	103.78
RO5 Violation	0