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Saccharin

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
IUPAC Name: 1,1-dioxo-1,2-benzothiazol-3-one
Molecular Formula: C7H5NO3S
SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O
Inchi: 1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
Inchi Key: CVHZOJJKTDOEJC-UHFFFAOYSA-N
Cas No: 81-07-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 5143
Zinc: ZINC2560357
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 183.18
Mass (g/mol) 182.999
Molar Refractivity 44.72
Net Charge -1
HBD 1
HBA 3
Rt Bonds 0
Rings 2
TPSA 71.62
Hetero Atoms 5
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 228
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.694
iLOGP 0.74
XLOGP3 0.91
WLOGP 0.82
MLOGP -0.02
ESOL Log S -1.92
ESOL Solubility (mg/ml) 2.21
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -2.00
Ali Solubility (mg/ml) 1.83
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -2.54
Silicos-IT Solubility (mg/ml) 0.53
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.874
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.222
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