Sodium 2-(2-amino-3-benzoylphenyl)acetate hydrate

Introduction

CAS No. :	61618-27-7	MDL No. :	MFCD00941383
Formula :	C15H14NNaO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZNJPJDUBTYMRS-UHFFFAOYSA-M
M.W :	295.27	Pubchem ID :	23663941
Synonyms :	Amfenac Sodium Monohydrate;Amfenac (sodium salt hydrate)	Chemical Name :	Sodium 2-(2-amino-3-benzoylphenyl)acetate hydrate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.37
TPSA :	92.45 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.71
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	-1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.202 mg/ml ; 0.000684 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0599 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.0152 mg/ml ; 0.0000516 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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