Sodium (3-amino-1-hydroxypropane-1,1-diyl)bis(hydrogen phosphonate)

Introduction

CAS No. :	57248-88-1	MDL No. :	MFCD11045314
Formula :	C3H9NNa2O7P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	279.03	Pubchem ID :	-
Synonyms :	CGP 23339A;Pamidronate Disodium;Pamidronic Acid;APD;Pamidronate (sodium salt)	Chemical Name :	Sodium (3-amino-1-hydroxypropane-1,1-diyl)bis(hydrogen phosphonate)

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	39.35
TPSA :	186.59 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) :	-12.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-20.15
Log Po/w (XLOGP3) :	-6.9
Log Po/w (WLOGP) :	-0.79
Log Po/w (MLOGP) :	-3.41
Log Po/w (SILICOS-IT) :	-3.43
Consensus Log Po/w :	-6.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	3.04
Solubility :	307000.0 mg/ml ; 1100.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.69
Solubility :	1370000.0 mg/ml ; 4900.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.45
Solubility :	79000.0 mg/ml ; 283.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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