NPASS drugs

Drug Information

Drug ID:	NPD9359
Drug Name:	Caffeine
Molecular Formula:	C8H10N4O2
Canonical SMILES:	Cn1cnc2c1c(=O)n(C)c(=O)n2C
Standard InCHI:	"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3"
Standard InCHIKey:	RYYVLZVUVIJVGH-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9359

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	198439
0.1-0.2	13118
0.2-0.3	134
0.3-0.4	20
0.4-0.5	13
0.5-0.6	6
0.6-0.7	6
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	NPC256849
High Similarity	1.0	NPC599846
Remote Similarity	0.6429	NPC109322
Remote Similarity	0.6429	NPC602664
Remote Similarity	0.6136	NPC180493
Remote Similarity	0.6136	NPC611613
Remote Similarity	0.6	NPC500381
Remote Similarity	0.6	NPC602153
Remote Similarity	0.5238	NPC321131
Remote Similarity	0.5238	NPC303899
Remote Similarity	0.5238	NPC541458
Remote Similarity	0.5238	NPC605281
Remote Similarity	0.5106	NPC270482
Remote Similarity	0.5094	NPC557890

Drug Structure

External Identifiers

TTD	DAP000099
DrugBank	DB00201
ChEMBL	CHEMBL113
IUPHAR/BPS	407
PharmaGKB	PA448710
KEGG Drug	D00528
PubChem CID	2519
ChEBI	27732
CAS Number	1958/8/2

Drug Properties

Molecular Weight	194.08
ALogP	-0.4311
MLogP	1.68
XLogP	-0.625
HDA	6
HBD	0
Rotatable Bonds	3
TPSA	58.44
RO5 Violation	0