NPASS drugs

Drug Information

Drug ID:	NPD1038
Drug Name:	Melatonin
Molecular Formula:	C13H16N2O2
Canonical SMILES:	COc1ccc2c(c1)c(CCN=C(O)C)c[nH]2
Standard InCHI:	"InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)"
Standard InCHIKey:	DRLFMBDRBRZALE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1038

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	131470
0.1-0.2	76053
0.2-0.3	3700
0.3-0.4	456
0.4-0.5	37
0.5-0.6	5
0.6-0.7	7
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	NPC307963
Remote Similarity	0.6615	NPC123705
Remote Similarity	0.6615	NPC134962
Remote Similarity	0.6415	NPC190296
Remote Similarity	0.625	NPC611731
Remote Similarity	0.6038	NPC296527
Remote Similarity	0.6038	NPC251090
Remote Similarity	0.6038	NPC605230
Remote Similarity	0.5714	NPC76748
Remote Similarity	0.5714	NPC92111
Remote Similarity	0.5714	NPC611386
Remote Similarity	0.5614	NPC290331
Remote Similarity	0.5246	NPC263183

Drug Structure

External Identifiers

TTD	DAP000429
DrugBank	DB01065
ChEMBL	CHEMBL45
IUPHAR/BPS	224
PharmaGKB	PA164752558
KEGG Drug
PubChem CID	896
ChEBI	16796
CAS Number	73-31-4

Drug Properties

Molecular Weight	232.12
ALogP	-0.5009
MLogP	2.45
XLogP	1.76
HDA	3
HBD	2
Rotatable Bonds	7
TPSA	57.61
RO5 Violation	0