87-79-6 (3S,4R,5S)-1,3,4,5,6-Pentahydroxyhexan-2-one

Introduction

CAS No. :	87-79-6	MDL No. :	MFCD00151097
Formula :	C6H12O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BJHIKXHVCXFQLS-OTWZMJIISA-N
M.W :	180.16	Pubchem ID :	6904
Synonyms :	L-(–)-Sorbose;L(-)-Sorbopyranose;L-Sorbose;L-Sorbinose;Sorbinose;Sorbin;HSDB 780;Esorben;Sorbose;NSC 97195;L(-)-Sorbose	Chemical Name :	(3S,4R,5S)-1,3,4,5,6-Pentahydroxyhexan-2-one

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	36.96
TPSA :	118.22 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.58
Log Po/w (XLOGP3) :	-3.24
Log Po/w (WLOGP) :	-3.38
Log Po/w (MLOGP) :	-2.91
Log Po/w (SILICOS-IT) :	-1.59
Consensus Log Po/w :	-2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.41
Solubility :	4680.0 mg/ml ; 26.0 mol/l
Class :	Highly soluble
Log S (Ali) :	1.33
Solubility :	3840.0 mg/ml ; 21.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.09
Solubility :	22300.0 mg/ml ; 124.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

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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