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Adenosine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Adenosine
IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Molecular Formula: C10H13N5O4
SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
Inchi: 1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Inchi Key: OIRDTQYFTABQOQ-KQYNXXCUSA-N
Cas No: 58-61-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 60961
Zinc: ZINC2169830
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 267.24
Mass (g/mol) 267.097
Molar Refractivity 62.67
Net Charge
HBD 4
HBA 7
Rt Bonds 2
Rings 3
TPSA 139.54
Hetero Atoms 9
Heavy Atoms 19
Aromatic Heavy Atoms 9
Melting Point (°C) 235.5
Boiling Point (°C@760.00mm Hg) 676.27
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP -1.98
iLOGP 0.61
XLOGP3 -1.05
WLOGP -2.30
MLOGP -2.32
ESOL Log S -1.05
ESOL Solubility (mg/ml) 23.6
ESOL Solubility (mol/l) 0.088
ESOL Class: esol_class Very soluble
Ali Log S -1.39
Ali Solubility (mg/ml) 10.8
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw 0.41
Silicos-IT Solubility (mg/ml) 685
Silicos-IT Solubility (mol/l) 2.56
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.68
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.354
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.358
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0