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Endothal-disodium

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Endothal-disodium
IUPAC Name: disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
Molecular Formula: C8H10O5
SMILES: C1CC2C(C(C1O2)C(=O)[O-])C(=O)[O-].[Na+].[Na+]
Inchi: 1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2
Inchi Key: XRHVZWWRFMCBAZ-UHFFFAOYSA-L
Cas No: 13114-29-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 8519
Zinc: ZINC3872447
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 230.13
Mass (g/mol) 230.017
Molar Refractivity 37.09
Net Charge -2
HBD
HBA 5
Rt Bonds 2
Rings 2
TPSA 89.49
Hetero Atoms 5
Heavy Atoms 15
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 -0.051
iLOGP -24.06
XLOGP3 1.91
WLOGP -2.72
MLOGP -0.29
ESOL Log S -2.34
ESOL Solubility (mg/ml) 1.06
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -3.41
Ali Solubility (mg/ml) 0.09
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw 0.89
Silicos-IT Solubility (mg/ml) 1800
Silicos-IT Solubility (mol/l) 7.82
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.35
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.405
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.156
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
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