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Hydrogen peroxide

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Hydrogen peroxide
IUPAC Name: hydrogen peroxide
Molecular Formula: H2O2
SMILES: OO
Inchi: 1S/H2O2/c1-2/h1-2H
Inchi Key: MHAJPDPJQMAIIY-UHFFFAOYSA-N
Cas No: 7722-84-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 784
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 34.01
Mass (g/mol) 34.005
Molar Refractivity 5.26
Net Charge
HBD 1
HBA 3
Rt Bonds 0
Rings
TPSA 40.46
Hetero Atoms
Heavy Atoms 2
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 150.2
Vapor Pressure (mmHg@25.00 °C) 1.5
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP -1.36
iLOGP -0.30
XLOGP3 -0.13
WLOGP -1.11
MLOGP -1.60
ESOL Log S -0.14
ESOL Solubility (mg/ml) 44.6
ESOL Solubility (mol/l) 0.73
ESOL Class: esol_class Very soluble
Ali Log S -0.68
Ali Solubility (mg/ml) 12.6
Ali Solubility (mol/l) 0.21
Ali Class Very soluble
Silicos-IT LogSw 1.49
Silicos-IT Solubility (mg/ml) 1880
Silicos-IT Solubility (mol/l) 30.8
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.76
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.067
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.831
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