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Herb Integrative Database
Traditional Medicine Data Platform
Ingredients

Theobromine

C7H8N4O2

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Entity Type
Ingredients
Relation Groups
2
Relation Preview
14

Basic Information

Grouped by core information, identifiers, and descriptions.

Core Information

Name
Theobromine
Molecular Formula
C7H8N4O2
Molecular Weight
No data
Canonical SMILES
CN1C=NC2=C1C(=O)NC(=O)N2C
Isomeric SMILES
CN1C=NC2=C1C(=O)NC(=O)N2C
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)
Oral Bioavailability
69.287
Drug Likeness
0.562
DL Score
No data
Caco-2 Permeability
No data
ALogP
No data
Bioavailability Score
No data

Identifiers

InChI Key
No data
PubChem CID
No data

Description and Extensions

Toxicity Information
No data
Related

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Direct relations and traceable candidates grouped by relation type.

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