NPASS drugs

Drug Information

Drug ID:	NPD9291
Drug Name:	Theobromine
Molecular Formula:	C7H8N4O2
Canonical SMILES:	Cn1cnc2c1c(O)nc(=O)n2C
Standard InCHI:	"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)"
Standard InCHIKey:	YAPQBXQYLJRXSA-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD9291

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	179850
0.1-0.2	31653
0.2-0.3	207
0.3-0.4	21
0.4-0.5	5
0.5-0.6	0
0.6-0.7	1
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	NPC119133
High Similarity	1.0	NPC58064
Remote Similarity	0.6	NPC10466

Drug Structure

External Identifiers

TTD	DNAP001596
DrugBank	DB01412
ChEMBL	CHEMBL1114
IUPHAR/BPS
PharmaGKB	PA451646
KEGG Drug
PubChem CID	5429
ChEBI	28946
CAS Number	83-67-0

Drug Properties

Molecular Weight	180.06
ALogP	-0.6264
MLogP	1.57
XLogP	-0.432
HDA	6
HBD	1
Rotatable Bonds	3
TPSA	70.72
RO5 Violation	0