Sodium N-Cyclohexylsulfamate

Introduction

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

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 Ų

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

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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