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:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1038

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	337
0.1-0.2	2657
0.2-0.3	9884
0.3-0.4	5251
0.4-0.5	8915
0.5-0.6	2045
0.6-0.7	1142
0.7-0.8	561
0.8-0.85	69
0.85-0.9	17
0.9-0.95	7
0.95-1	5

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	NPC307963
High Similarity	0.9825	NPC76748
High Similarity	0.9767	NPC92111
High Similarity	0.9766	NPC296527
High Similarity	0.9657	NPC251090
High Similarity	0.9253	NPC314002
High Similarity	0.92	NPC171171
High Similarity	0.9195	NPC204717
High Similarity	0.9138	NPC220765
High Similarity	0.9121	NPC176538

Showing 1 to 10 of 200 entries

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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