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Calcium diglutamate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Calcium diglutamate
IUPAC Name: calcium;(2S)-2-amino-5-hydroxy-5-oxopentanoate
Molecular Formula: C10H16CaN2O8
SMILES: C(CC(=O)O)[C@@H](C(=O)[O-])N.C(CC(=O)O)[C@@H](C(=O)[O-])N.[Ca+2]
Inchi: 1S/2C5H9NO4.Ca/c2*6-3(5(9)10)1-2-4(7)8;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);/q;;+2/p-2/t2*3-;/m00./s1
Inchi Key: UMVAYAXXQSFULN-QHTZZOMLSA-L
Cas No: 5996-22-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 56841881
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 332.32
Mass (g/mol) 332.053
Molar Refractivity 60.92
Net Charge
HBD 4
HBA 10
Rt Bonds 8
Rings
TPSA 206.90
Hetero Atoms
Heavy Atoms 21
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP
iLOGP -40.79
XLOGP3 -7.20
WLOGP -4.14
MLOGP -6.22
ESOL Log S 3.16
ESOL Solubility (mg/ml) 484000
ESOL Solubility (mol/l) 1460
ESOL Class: esol_class Highly soluble
Ali Log S 3.58
Ali Solubility (mg/ml) 1250000
Ali Solubility (mol/l) 3760
Ali Class Highly soluble
Silicos-IT LogSw 0.89
Silicos-IT Solubility (mg/ml) 2600
Silicos-IT Solubility (mol/l) 7.83
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -13.44
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.072
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.44
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
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