Sodium phosphonatoformate hexahydrate

Introduction

CAS No. :	34156-56-4	MDL No. :	MFCD00150176
Formula :	CH12Na3O11P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ILRVASBWNRYBFD-UHFFFAOYSA-K
M.W :	300.04	Pubchem ID :	169569
Synonyms :	Trisodium phosphonoformate hexahydrate;Phosphonoformic acid trisodium salt hexahydrate	Chemical Name :	Sodium phosphonatoformate hexahydrate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	11.0
Num. H-bond donors :	6.0
Molar Refractivity :	33.35
TPSA :	168.51 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) :	-11.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.78
Log Po/w (XLOGP3) :	-4.59
Log Po/w (WLOGP) :	-1.0
Log Po/w (MLOGP) :	-7.29
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	-5.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.26
Solubility :	5430.0 mg/ml ; 18.1 mol/l
Class :	Highly soluble
Log S (Ali) :	1.67
Solubility :	14100.0 mg/ml ; 47.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.92
Solubility :	25000.0 mg/ml ; 83.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.93

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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