(1-Hydroxy-2-(pyridin-3-yl)ethane-1,1-diyl)bis(phosphonic acid) sodium salt

Introduction

CAS No. :	115436-72-1	MDL No. :	MFCD01706268
Formula :	C7H10NNaO7P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	305.09	Pubchem ID :	-
Synonyms :	Risedronate sodium;Risedronate (sodium salt)	Chemical Name :	(1-Hydroxy-2-(pyridin-3-yl)ethane-1,1-diyl)bis(phosphonic acid) sodium salt

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	57.18
TPSA :	167.8 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) :	-10.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.59
Log Po/w (XLOGP3) :	-3.15
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	-2.48
Log Po/w (SILICOS-IT) :	-2.67
Consensus Log Po/w :	-3.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.26
Solubility :	562.0 mg/ml ; 1.84 mol/l
Class :	Highly soluble
Log S (Ali) :	0.19
Solubility :	478.0 mg/ml ; 1.56 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.36
Solubility :	708.0 mg/ml ; 2.31 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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