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Gadoversetamide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Gadoversetamide
IUPAC Name: 2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)
Molecular Formula: C20H34GdN5O10
SMILES: COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]
Inchi: 1S/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3
Inchi Key: HBEAOBRDTOXWRZ-UHFFFAOYSA-K
Cas No: 131069-91-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 2
Veber Violations 2
Egan Violations 1
Muegge Violations 5

Cross References

PubChem: 444013
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 661.76
Mass (g/mol) 662.155
Molar Refractivity 114.60
Net Charge
HBD 2
HBA 13
Rt Bonds 24
Rings
TPSA 206.77
Hetero Atoms
Heavy Atoms 36
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 0.75
LogP -1.93
iLOGP 0.00
XLOGP3 -9.32
WLOGP -7.33
MLOGP -3.07
ESOL Log S 3.51
ESOL Solubility (mg/ml) 2150000
ESOL Solubility (mol/l) 3260
ESOL Class: esol_class Highly soluble
Ali Log S 5.78
Ali Solubility (mg/ml) 397000000
Ali Solubility (mol/l) 600000
Ali Class Highly soluble
Silicos-IT LogSw -1.34
Silicos-IT Solubility (mg/ml) 30
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -16.95
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.339
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.098
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0