rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexaol

Introduction

CAS No. :	87-89-8	MDL No. :	MFCD00077932
Formula :	C6H12O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDAISMWEOUEBRE-UHFFFAOYSA-N
M.W :	180.16	Pubchem ID :	892
Synonyms :	myo-Inositol;meso-Inositol;Scyllite;Phaseomannitol;Phaseomannite;Nucite;NSC 8101;Hexahydroxycyclohexane	Chemical Name :	rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-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 :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	35.81
TPSA :	121.38 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) :	-10.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.4
Log Po/w (XLOGP3) :	-3.71
Log Po/w (WLOGP) :	-3.83
Log Po/w (MLOGP) :	-3.16
Log Po/w (SILICOS-IT) :	-2.95
Consensus Log Po/w :	-2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.38
Solubility :	4320.0 mg/ml ; 24.0 mol/l
Class :	Highly soluble
Log S (Ali) :	1.75
Solubility :	10100.0 mg/ml ; 56.2 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	3.29
Solubility :	348000.0 mg/ml ; 1930.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.53

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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