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Disodium 5'-inosinate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Disodium 5'-inosinate
IUPAC Name: disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
Molecular Formula: C10H13N4O8P
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+]
Inchi: 1S/C10H13N4O8P.2Na/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
Inchi Key: AANLCWYVVNBGEE-IDIVVRGQSA-L
Cas No: 4691-65-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 135414245
Zinc: ZINC4228242
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 392.17
Mass (g/mol) 392.011
Molar Refractivity 68.94
Net Charge -2
HBD 3
HBA 10
Rt Bonds 4
Rings 3
TPSA 195.49
Hetero Atoms 13
Heavy Atoms 25
Aromatic Heavy Atoms 9
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 851.4
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP -2.152
iLOGP -31.82
XLOGP3 -3.75
WLOGP -1.60
MLOGP -3.41
ESOL Log S 0.09
ESOL Solubility (mg/ml) 481
ESOL Solubility (mol/l) 1.23
ESOL Class: esol_class Highly soluble
Ali Log S 0.23
Ali Solubility (mg/ml) 674
Ali Solubility (mol/l) 1.72
Ali Class Highly soluble
Silicos-IT LogSw 1.00
Silicos-IT Solubility (mg/ml) 3910
Silicos-IT Solubility (mol/l) 9.98
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -11.35
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.461
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.477
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
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