41012-14-0 Sodium (3S,4R,5R)-6-((hydrogenphosphonato)oxy)-3,4,5-trihydroxy-2-oxohexyl phosphate xhyd

Introduction

CAS No. :	41012-14-0	MDL No. :	MFCD06656304
Formula :	C6H14O12P2Na3.xH2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	424.08 (monohydrous basis)	Pubchem ID :	-
Synonyms :		Chemical Name :	Sodium (3S,4R,5R)-6-((hydrogenphosphonato)oxy)-3,4,5-trihydroxy-2-oxohexyl phosphate xhydrate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	9
Num. H-bond acceptors :	13.0
Num. H-bond donors :	5.0
Molar Refractivity :	57.24
TPSA :	248.62 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) :	-13.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-38.96
Log Po/w (XLOGP3) :	-5.91
Log Po/w (WLOGP) :	-1.89
Log Po/w (MLOGP) :	-5.27
Log Po/w (SILICOS-IT) :	-3.18
Consensus Log Po/w :	-11.04

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	1.85
Solubility :	29900.0 mg/ml ; 70.5 mol/l
Class :	Highly soluble
Log S (Ali) :	1.36
Solubility :	9730.0 mg/ml ; 22.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	3.76
Solubility :	2420000.0 mg/ml ; 5700.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.64

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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