Sodium ((2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)sulfamate

Introduction

CAS No. :	38899-05-7	MDL No. :	MFCD09832124
Formula :	C6H12NNaO8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	281.22	Pubchem ID :	-
Synonyms :		Chemical Name :	Sodium ((2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)sulfamate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	7
Num. H-bond acceptors :	9.0
Num. H-bond donors :	5.0
Molar Refractivity :	47.29
TPSA :	175.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-14.06
Log Po/w (XLOGP3) :	-4.13
Log Po/w (WLOGP) :	-3.24
Log Po/w (MLOGP) :	-3.45
Log Po/w (SILICOS-IT) :	-3.12
Consensus Log Po/w :	-5.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.48
Solubility :	8500.0 mg/ml ; 30.2 mol/l
Class :	Highly soluble
Log S (Ali) :	1.05
Solubility :	3130.0 mg/ml ; 11.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.47
Solubility :	82200.0 mg/ml ; 292.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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