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Carbon dioxide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Carbon dioxide
IUPAC Name: null
Molecular Formula: CO2
SMILES: C(=O)=O
Inchi: 1S/CO2/c2-1-3
Inchi Key: CURLTUGMZLYLDI-UHFFFAOYSA-N
Cas No: 124-38-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 280
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 44.01
Mass (g/mol) 43.99
Molar Refractivity 5.01
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings
TPSA 34.14
Hetero Atoms 0
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) -88.46
Vapor Pressure (mmHg@25.00 °C) 28293.11133
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.9
iLOGP -6.64
XLOGP3 0.88
WLOGP -0.55
MLOGP -1.24
ESOL Log S -0.67
ESOL Solubility (mg/ml) 9.47
ESOL Solubility (mol/l) 0.215
ESOL Class: esol_class Very soluble
Ali Log S -1.18
Ali Solubility (mg/ml) 2.9
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw 0.51
Silicos-IT Solubility (mg/ml) 141
Silicos-IT Solubility (mol/l) 3.21
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -5.94
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.675
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.078
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