Sodium 2-(2-amino-3-(4-bromobenzoyl)phenyl)acetate

Introduction

CAS No. :	91714-93-1	MDL No. :	MFCD03701673
Formula :	C15H11BrNNaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZFGMQJYAFHESD-UHFFFAOYSA-M
M.W :	356.15	Pubchem ID :	23693301
Synonyms :	Bromfenac (sodium salt);AHR 10282B	Chemical Name :	Sodium 2-(2-amino-3-(4-bromobenzoyl)phenyl)acetate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.02
TPSA :	83.22 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.71
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0187 mg/ml ; 0.0000525 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.0069 mg/ml ; 0.0000194 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.11
Solubility :	0.00279 mg/ml ; 0.00000783 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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