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Saccharin sodium

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Saccharin sodium
IUPAC Name: sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one
Molecular Formula: C7H4NNaO3S
SMILES: C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+]
Inchi: 1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1
Inchi Key: WINXNKPZLFISPD-UHFFFAOYSA-M
Cas No: 128-44-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 656582
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 282.44
Mass (g/mol) 204.981
Molar Refractivity 88.76
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings 2
TPSA 26.30
Hetero Atoms
Heavy Atoms 20
Aromatic Heavy Atoms 0
Melting Point (°C) 226.00 to 230.00
Boiling Point (°C@760.00mm Hg) 438.00 to 439.00
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.94
LogP
iLOGP 0.22
XLOGP3 4.18
WLOGP 3.14
MLOGP -0.52
ESOL Log S -3.76
ESOL Solubility (mg/ml) 0.049
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.44
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.08
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.06
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.688
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.384
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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