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Endothall

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Endothall
IUPAC Name: 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Molecular Formula: C8H10O5
SMILES: C1CC2C(C(C1O2)C(=O)O)C(=O)O
Inchi: 1S/C8H10O5/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)
Inchi Key: GXEKYRXVRROBEV-UHFFFAOYSA-N
Cas No: 145-73-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 3225
Zinc: ZINC3872447
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 186.16
Mass (g/mol) 186.053
Molar Refractivity 40.97
Net Charge -2
HBD 2
HBA 5
Rt Bonds 2
Rings 2
TPSA 83.83
Hetero Atoms 5
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 144
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP -0.051
iLOGP 0.69
XLOGP3 1.91
WLOGP -0.05
MLOGP -0.29
ESOL Log S -2.07
ESOL Solubility (mg/ml) 1.6
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -3.29
Ali Solubility (mg/ml) 0.09
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw 0.89
Silicos-IT Solubility (mg/ml) 1460
Silicos-IT Solubility (mol/l) 7.82
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.08
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.668
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.32
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