Sodium phosphonatoformate

Introduction

CAS No. :	63585-09-1	MDL No. :	MFCD00013973
Formula :	CNa3O5P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFHAXXVZCFXGOQ-UHFFFAOYSA-K
M.W :	191.95	Pubchem ID :	44561
Synonyms :	Phosphonoformic acid trisodium salt;Trisodium phosphonoformate;Phosphonoformate	Chemical Name :	Sodium phosphonatoformate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	15.06
TPSA :	113.13 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-21.86
Log Po/w (XLOGP3) :	-1.74
Log Po/w (WLOGP) :	-0.62
Log Po/w (MLOGP) :	-2.58
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	-5.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.13
Solubility :	260.0 mg/ml ; 1.36 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.12
Solubility :	145.0 mg/ml ; 0.756 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.92
Solubility :	16000.0 mg/ml ; 83.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.4

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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