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Oxygen

Odors

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Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Oxygen
IUPAC Name: molecular oxygen
Molecular Formula: O2
SMILES: O=O
Inchi: 1S/O2/c1-2
Inchi Key: MYMOFIZGZYHOMD-UHFFFAOYSA-N
Cas No: 7782-44-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 977
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 32.00
Mass (g/mol) 31.99
Molar Refractivity 6.73
Net Charge
HBD 2
HBA 4
Rt Bonds 0
Rings
TPSA 34.14
Hetero Atoms
Heavy Atoms 2
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 0.00
LogP 0.65
iLOGP -0.35
XLOGP3 -0.25
WLOGP -0.84
MLOGP -1.51
ESOL Log S -0.17
ESOL Solubility (mg/ml) 60.2
ESOL Solubility (mol/l) 0.669
ESOL Class: esol_class Very soluble
Ali Log S -0.86
Ali Solubility (mg/ml) 12.5
Ali Solubility (mol/l) 0.14
Ali Class Very soluble
Silicos-IT LogSw 1.47
Silicos-IT Solubility (mg/ml) 2660
Silicos-IT Solubility (mol/l) 29.5
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.03
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.04
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.443
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