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Sodium Tetraborate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Sodium Tetraborate
IUPAC Name: disodium;3,7-dioxido-2,4,6,8,9-pentaoxa-1,3,5,7-tetraborabicyclo[3.3.1]nonane
Molecular Formula: Na2B4O7
SMILES: B1(OB2OB(OB(O1)O2)[O-])[O-].[Na+].[Na+]
Inchi: 1S/B4O7.2Na/c5-1-7-3-9-2(6)10-4(8-1)11-3;;/q-2;2*+1
Inchi Key: UQGFMSUEHSUPRD-UHFFFAOYSA-N
Cas No: 12267-73-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 10219853
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 201.22
Mass (g/mol) 201.981
Molar Refractivity 29.81
Net Charge
HBD 1
HBA 2
Rt Bonds 0
Rings
TPSA 92.27
Hetero Atoms
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 743
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP
iLOGP 2.97
XLOGP3 2.87
WLOGP 2.46
MLOGP 2.09
ESOL Log S -2.63
ESOL Solubility (mg/ml) 0.474
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.15
Ali Solubility (mg/ml) 0.14
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.05
Silicos-IT Solubility (mg/ml) 1.8
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.48
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.134
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.159
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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