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Calcium 5'-guanylate

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'-guanylate
IUPAC Name: calcium;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
Molecular Formula: C10H12CaN5O8P
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)NC(=NC2=O)N.[Ca+2]
Inchi: 1S/C10H14N5O8P.Ca/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);/q;+2/p-2/t3-,5-,6-,9-;/m1./s1
Inchi Key: KAFMRSAFJZENBN-GWTDSMLYSA-L
Cas No: 38966-30-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 135565649
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 401.28
Mass (g/mol) 401.005
Molar Refractivity 73.35
Net Charge
HBD 4
HBA 10
Rt Bonds 4
Rings
TPSA 221.51
Hetero Atoms
Heavy Atoms 25
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 -39.33
XLOGP3 -4.33
WLOGP -2.01
MLOGP -3.48
ESOL Log S 0.40
ESOL Solubility (mg/ml) 1000
ESOL Solubility (mol/l) 2.5
ESOL Class: esol_class Highly soluble
Ali Log S 0.29
Ali Solubility (mg/ml) 783
Ali Solubility (mol/l) 1.95
Ali Class Highly soluble
Silicos-IT LogSw 1.37
Silicos-IT Solubility (mg/ml) 9360
Silicos-IT Solubility (mol/l) 23.3
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -11.82
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.403
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.196
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
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