Sodium (dichloro(phosphono)methyl)phosphonate

Introduction

CAS No. :	22560-50-5	MDL No. :	MFCD01632786
Formula :	CH2Cl2Na2O6P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	288.86	Pubchem ID :	-
Synonyms :	Clodronate Disodium;Clodronate disodium salt	Chemical Name :	Sodium (dichloro(phosphono)methyl)phosphonate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.46
TPSA :	140.34 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) :	-9.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-13.62
Log Po/w (XLOGP3) :	-2.07
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	-1.82
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	-2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.19
Solubility :	184.0 mg/ml ; 0.639 mol/l
Class :	Very soluble
Log S (Ali) :	-0.35
Solubility :	129.0 mg/ml ; 0.446 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.1
Solubility :	3610.0 mg/ml ; 12.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.59

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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