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Cyclamic acid

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Cyclamic acid
IUPAC Name: cyclohexylsulfamic acid
Molecular Formula: C6H13NO3S
SMILES: C1CCC(CC1)NS(=O)(=O)O
Inchi: 1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
Inchi Key: HCAJEUSONLESMK-UHFFFAOYSA-N
Cas No: 100-88-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 7533
Zinc: ZINC1529532
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 179.24
Mass (g/mol) 179.062
Molar Refractivity 42.18
Net Charge -1
HBD 2
HBA 4
Rt Bonds 2
Rings 1
TPSA 74.78
Hetero Atoms 5
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 169.00 to 170.00
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.711
iLOGP 0.50
XLOGP3 0.65
WLOGP 1.79
MLOGP 0.26
ESOL Log S -1.23
ESOL Solubility (mg/ml) 10.6
ESOL Solubility (mol/l) 0.059
ESOL Class: esol_class Very soluble
Ali Log S -1.80
Ali Solubility (mg/ml) 2.87
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.72
Silicos-IT Solubility (mg/ml) 34.4
Silicos-IT Solubility (mol/l) 0.19
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.93
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.423
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.647
Carcinogenicity (Binary) 0
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