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Arginine glutamate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Arginine glutamate
IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopentanedioic acid
Molecular Formula: C11H23N5O6
SMILES: C(C[C@@H](C(=O)O)N)CN=C(N)N.C(CC(=O)O)[C@@H](C(=O)O)N
Inchi: 1S/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t4-;3-/m00/s1
Inchi Key: RVEWUBJVAHOGKA-WOYAITHZSA-N
Cas No: 4320-30-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 165268
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 321.33
Mass (g/mol) 321.165
Molar Refractivity 76.94
Net Charge
HBD 7
HBA 9
Rt Bonds 9
Rings
TPSA 228.34
Hetero Atoms
Heavy Atoms 22
Aromatic Heavy Atoms 0
Melting Point (°C) 250.00 to 252.00
Boiling Point (°C@760.00mm Hg) 408.00 to 410.00
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.64
LogP
iLOGP -0.54
XLOGP3 -7.71
WLOGP -2.28
MLOGP -6.28
ESOL Log S 3.62
ESOL Solubility (mg/ml) 1340000
ESOL Solubility (mol/l) 4160
ESOL Class: esol_class Highly soluble
Ali Log S 3.65
Ali Solubility (mg/ml) 1450000
Ali Solubility (mol/l) 4510
Ali Class Highly soluble
Silicos-IT LogSw 0.47
Silicos-IT Solubility (mg/ml) 948
Silicos-IT Solubility (mol/l) 2.95
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -13.73
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.069
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.76
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