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Theobromine

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Theobromine
IUPAC Name: 3,7-dimethylpurine-2,6-dione
Molecular Formula: C7H8N4O2
SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
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)
Inchi Key: YAPQBXQYLJRXSA-UHFFFAOYSA-N
Cas No: 83-67-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 5429
Zinc: ZINC2151
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.16
Mass (g/mol) 180.065
Molar Refractivity 47.14
Net Charge
HBD 1
HBA 3
Rt Bonds 0
Rings 2
TPSA 72.68
Hetero Atoms 6
Heavy Atoms 13
Aromatic Heavy Atoms 9
Melting Point (°C) 345.00 to 350.00
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP -1.04
iLOGP 1.22
XLOGP3 -0.78
WLOGP -1.04
MLOGP -0.12
ESOL Log S -0.98
ESOL Solubility (mg/ml) 19
ESOL Solubility (mol/l) 0.105
ESOL Class: esol_class Very soluble
Ali Log S -0.27
Ali Solubility (mg/ml) 97.2
Ali Solubility (mol/l) 0.54
Ali Class Very soluble
Silicos-IT LogSw -1.10
Silicos-IT Solubility (mg/ml) 14.2
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.95
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.587
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.172
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0