Hexaketocyclohexane octahydrate

Introduction

CAS No. :	7255-28-9	MDL No. :	MFCD00149074
Formula :	C6H16O14	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MQIMWEBORAIJPP-UHFFFAOYSA-N
M.W :	312.18	Pubchem ID :	2723849
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	14.0
Num. H-bond donors :	8.0
Molar Refractivity :	54.42
TPSA :	176.26 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) :	-11.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.35
Log Po/w (XLOGP3) :	-4.5
Log Po/w (WLOGP) :	-3.1
Log Po/w (MLOGP) :	-9.91
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	-4.06

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	1.06
Solubility :	3580.0 mg/ml ; 11.5 mol/l
Class :	Highly soluble
Log S (Ali) :	1.42
Solubility :	8150.0 mg/ml ; 26.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	41.8 mg/ml ; 0.134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H312-H332	Packing Group:
GHS Pictogram:

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