Sodium hydrogen(1-hydroxy-3-(methyl(pentyl)amino)-1-phosphonopropyl)phosphonate hydrate

Introduction

CAS No. :	138926-19-9	MDL No. :	MFCD00912167
Formula :	C9H24NNaO8P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBDRTGFACFYFCT-UHFFFAOYSA-M
M.W :	359.23	Pubchem ID :	23663991
Synonyms :	BM-210955;RPR-102289A;Sodium trihydrogen (1-hydroxy-3-(methylpentylamino)propylidene)diphosphonate, monohydrate;Ibandronate sodium;Boniva;Ibandronate (sodium hydrate)	Chemical Name :	Sodium hydrogen(1-hydroxy-3-(methyl(pentyl)amino)-1-phosphonopropyl)phosphonate hydrate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	9.0
Num. H-bond donors :	5.0
Molar Refractivity :	73.36
TPSA :	156.38 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
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) :	0.0
Log Po/w (XLOGP3) :	-4.08
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	-1.95
Log Po/w (SILICOS-IT) :	-3.38
Consensus Log Po/w :	-1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.16
Solubility :	5230.0 mg/ml ; 14.6 mol/l
Class :	Highly soluble
Log S (Ali) :	1.4
Solubility :	9000.0 mg/ml ; 25.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.01
Solubility :	370.0 mg/ml ; 1.03 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.47

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P314-P363-P391-P405-P501	UN#:	1759
Hazard Statements:	H302-H314-H373-H410	Packing Group:	Ⅱ
GHS Pictogram:

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