Calcium 2-(3-phenoxyphenyl)propanoate dihydrate

Introduction

CAS No. :	71720-56-4	MDL No. :	MFCD00242722
Formula :	C30H30CaO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	558.63	Pubchem ID :	-
Synonyms :	Fenoprofen calcium salt dihydrate;Fenoprofen (calcium salt hydrate);Fenoprofen Calcium Dihydrate	Chemical Name :	Calcium 2-(3-phenoxyphenyl)propanoate dihydrate

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.13
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	140.83
TPSA :	117.18 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) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-45.86
Log Po/w (XLOGP3) :	6.02
Log Po/w (WLOGP) :	4.54
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	-5.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.02
Solubility :	0.0000529 mg/ml ; 0.0000000947 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.26
Solubility :	0.00000308 mg/ml ; 0.0000000055 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.0189 mg/ml ; 0.0000339 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.13

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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