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[ CAS No. 139-05-9 ] {[proInfo.proName]}

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Chemical Structure| 139-05-9
Chemical Structure| 139-05-9
Structure of 139-05-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 139-05-9 ]

CAS No. :139-05-9 MDL No. :MFCD00003827
Formula : C6H12NNaO3S Boiling Point : -
Linear Structure Formula :- InChI Key :UDIPTWFVPPPURJ-UHFFFAOYSA-M
M.W : 201.22 Pubchem ID :23665706
Synonyms :
Cyclohexylsulfamic acid sodium;Sodium cyclamate
Chemical Name :Sodium N-Cyclohexylsulfamate

Calculated chemistry of [ 139-05-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.33
TPSA : 77.61 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : -8.06
Log Po/w (XLOGP3) : 0.65
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 0.26
Log Po/w (SILICOS-IT) : -0.45
Consensus Log Po/w : -1.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.37
Solubility : 8.68 mg/ml ; 0.0431 mol/l
Class : Very soluble
Log S (Ali) : -1.86
Solubility : 2.81 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.72
Solubility : 38.6 mg/ml ; 0.192 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 139-05-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P301+P312+P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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