2,2'-((5-Carboxy-4-(carboxymethyl)-3-cyanothiophen-2-yl)azanediyl)diacetic acid, distrontium salt

Introduction

CAS No. :	135459-87-9	MDL No. :	MFCD09038742
Formula :	C12H6N2O8SSr2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	513.49	Pubchem ID :	-
Synonyms :	S12911;Distrontium renelate;Strontium Ranelate, trade mane: Protelos or Proto.;S12911-2	Chemical Name :	2,2'-((5-Carboxy-4-(carboxymethyl)-3-cyanothiophen-2-yl)azanediyl)diacetic acid, distrontium salt

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.13
TPSA :	215.79 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) :	-9.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	-5.42
Log Po/w (MLOGP) :	-1.36
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	-1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.766 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-4.38
Solubility :	0.0212 mg/ml ; 0.0000413 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	0.23
Solubility :	882.0 mg/ml ; 1.72 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.19

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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