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Ozone

Odors

Receptor Interaction

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

General Information

Common Name: Ozone
IUPAC Name: ozone
Molecular Formula: O3
SMILES: [O-][O+]=O
Inchi: 1S/O3/c1-3-2
Inchi Key: CBENFWSGALASAD-UHFFFAOYSA-N
Cas No: 10028-15-6

Functional Group

Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 24823
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 48.00
Mass (g/mol) 47.985
Molar Refractivity 10.10
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 51.21
Hetero Atoms
Heavy Atoms 3
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 0.50
LogP -1.7
iLOGP 2.67
XLOGP3 3.25
WLOGP 2.88
MLOGP 2.49
ESOL Log S -2.44
ESOL Solubility (mg/ml) 0.559
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -3.28
Ali Solubility (mg/ml) 0.08
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.00
Silicos-IT Solubility (mg/ml) 1.53
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) -4.92
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.462
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.352
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
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