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Euphylline

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Euphylline
IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine
Molecular Formula: C16H24N10O4
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N
Inchi: 1S/C7H8N4O2.C2H8N2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h3H,1-2H3,(H,8,9);1-4H2
Inchi Key: LHRHXWBJUQKYEL-UHFFFAOYSA-N
Cas No: 95646-60-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 441189
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 240.26
Mass (g/mol) 240.133
Molar Refractivity 64.28
Net Charge
HBD 3
HBA 5
Rt Bonds 1
Rings
TPSA 124.72
Hetero Atoms
Heavy Atoms 17
Aromatic Heavy Atoms 9
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.44
LogP -3.03
iLOGP 1.26
XLOGP3 -1.68
WLOGP -2.14
MLOGP -1.46
ESOL Log S -0.60
ESOL Solubility (mg/ml) 60.8
ESOL Solubility (mol/l) 0.253
ESOL Class: esol_class Very soluble
Ali Log S -0.43
Ali Solubility (mg/ml) 89.9
Ali Solubility (mol/l) 0.37
Ali Class Very soluble
Silicos-IT LogSw -1.10
Silicos-IT Solubility (mg/ml) 19
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.96
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.617
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.111
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