Sodium rel-(1R,2r,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)

Introduction

CAS No. :	14306-25-3	MDL No. :	MFCD00082310
Formula :	C6H6Na12O24P6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KETSPIPODMGOEJ-UHFFFAOYSA-B
M.W :	923.82	Pubchem ID :	66391
Synonyms :	Inositol hexaphosphate sodium salt;myo-Inositol, hexakis(dihydrogen phosphate) sodium salt	Chemical Name :	Sodium rel-(1R,2r,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)

Physicochemical Properties

Num. heavy atoms :	48
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	24.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.89
TPSA :	493.38 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) :	-19.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-328.8
Log Po/w (XLOGP3) :	-10.28
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	-7.36
Log Po/w (SILICOS-IT) :	-8.29
Consensus Log Po/w :	-70.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.7
Solubility :	46400.0 mg/ml ; 50.2 mol/l
Class :	Highly soluble
Log S (Ali) :	0.76
Solubility :	5260.0 mg/ml ; 5.69 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	8.57
Solubility :	342000000000.0 mg/ml ; 371000000.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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