Sodium (2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate dihydrate

Introduction

CAS No. :	10094-62-9	MDL No. :	N/A
Formula :	C7H17NaO10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	284.19	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	6
Num. H-bond acceptors :	10.0
Num. H-bond donors :	8.0
Molar Refractivity :	48.66
TPSA :	179.97 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 :	Yes
Log Kp (skin permeation) :	-11.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.85
Log Po/w (XLOGP3) :	-4.93
Log Po/w (WLOGP) :	-5.6
Log Po/w (MLOGP) :	-4.88
Log Po/w (SILICOS-IT) :	-2.59
Consensus Log Po/w :	-6.17

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.9
Solubility :	22600.0 mg/ml ; 79.4 mol/l
Class :	Highly soluble
Log S (Ali) :	1.79
Solubility :	17300.0 mg/ml ; 61.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	3.54
Solubility :	985000.0 mg/ml ; 3470.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.87

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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