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Calcium 5'-inosinate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Calcium 5'-inosinate
IUPAC Name: calcium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
Molecular Formula: C10H11CaN4O8P
SMILES: C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O.[Ca+2]
Inchi: 1S/C10H13N4O8P.Ca/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/p-2/t4-,6-,7-,10-;/m1./s1
Inchi Key: ZLHWLLPKQPKYJD-MCDZGGTQSA-L
Cas No: 3387-37-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 135565141
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 386.27
Mass (g/mol) 385.994
Molar Refractivity 68.94
Net Charge
HBD 3
HBA 10
Rt Bonds 4
Rings
TPSA 195.49
Hetero Atoms
Heavy Atoms 24
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 0.50
LogP
iLOGP -53.77
XLOGP3 -3.75
WLOGP -1.60
MLOGP -3.41
ESOL Log S 0.11
ESOL Solubility (mg/ml) 502
ESOL Solubility (mol/l) 1.3
ESOL Class: esol_class Highly soluble
Ali Log S 0.23
Ali Solubility (mg/ml) 663
Ali Solubility (mol/l) 1.72
Ali Class Highly soluble
Silicos-IT LogSw 1.00
Silicos-IT Solubility (mg/ml) 3850
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) -11.32
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.51
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.536
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