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Boric anhydride

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Boric anhydride
IUPAC Name: oxo(oxoboranyloxy)borane
Molecular Formula: B2O3
SMILES: B(=O)OB=O
Inchi: 1S/B2O3/c3-1-5-2-4
Inchi Key: JKWMSGQKBLHBQQ-UHFFFAOYSA-N
Cas No: 1303-86-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 518682
Zinc: ZINC245204922
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 208.25
Mass (g/mol) 70.003
Molar Refractivity 60.82
Net Charge
HBD
HBA 3
Rt Bonds 4
Rings
TPSA 27.69
Hetero Atoms 5
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C) 450
Boiling Point (°C@760.00mm Hg) 1500 (crystal)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP -1.068
iLOGP 3.02
XLOGP3 3.00
WLOGP 2.64
MLOGP 1.97
ESOL Log S -3.05
ESOL Solubility (mg/ml) 0.184
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.25
Ali Solubility (mg/ml) 0.12
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.26
Silicos-IT Solubility (mg/ml) 0.11
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.44
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.579
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.392
Carcinogenicity (Binary) 1
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