Sodium 1,3-dihydroxypropan-2-yl phosphate pentahydrate

Introduction

CAS No. :	13408-09-8	MDL No. :	MFCD00149083
Formula :	C3H17Na2O11P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PEMUISUYOHQFQH-UHFFFAOYSA-L
M.W :	306.11	Pubchem ID :	2735049
Synonyms :	β-Glycerophosphate (sodium salt hydrate);β-Glycerophosphate sodium salt hydrate;Glycerol 2-Phosphate	Chemical Name :	Sodium 1,3-dihydroxypropan-2-yl phosphate pentahydrate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	11.0
Num. H-bond donors :	7.0
Molar Refractivity :	43.11
TPSA :	168.84 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) :	-11.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-33.97
Log Po/w (XLOGP3) :	-5.23
Log Po/w (WLOGP) :	-1.0
Log Po/w (MLOGP) :	-6.43
Log Po/w (SILICOS-IT) :	-1.39
Consensus Log Po/w :	-9.6

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	5.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	1.82
Solubility :	20300.0 mg/ml ; 66.2 mol/l
Class :	Highly soluble
Log S (Ali) :	2.33
Solubility :	65500.0 mg/ml ; 214.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.81
Solubility :	19700.0 mg/ml ; 64.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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