rel-(2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexaol

Introduction

CAS No. :	608-66-2	MDL No. :
Formula :	C6H14O6	Boiling Point :	-
Linear Structure Formula :	HOCH2CH(OH)CH(OH)CH(OH)CH(OH)CH2OH	InChI Key :	FBPFZTCFMRRESA-GUCUJZIJSA-N
M.W :	182.17	Pubchem ID :	11850
Synonyms :	Dulcitol;Melampyrit;Dulcose;D-Galactitol;Galactitol;NSC 1944	Chemical Name :	rel-(2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexaol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	37.93
TPSA :	121.38 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) :	-9.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.46
Log Po/w (XLOGP3) :	-3.1
Log Po/w (WLOGP) :	-3.59
Log Po/w (MLOGP) :	-2.77
Log Po/w (SILICOS-IT) :	-1.91
Consensus Log Po/w :	-2.18

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.31
Solubility :	3750.0 mg/ml ; 20.6 mol/l
Class :	Highly soluble
Log S (Ali) :	1.12
Solubility :	2380.0 mg/ml ; 13.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.57
Solubility :	67100.0 mg/ml ; 368.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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