2-(2-Amino-3-(4-bromobenzoyl)phenyl)acetic acid

Introduction

CAS No. :	91714-94-2	MDL No. :	MFCD00864341
Formula :	C15H12BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
M.W :	334.16	Pubchem ID :	60726
Synonyms :		Chemical Name :	2-(2-Amino-3-(4-bromobenzoyl)phenyl)acetic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.97
TPSA :	80.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0229 mg/ml ; 0.0000685 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.65
Solubility :	0.00742 mg/ml ; 0.0000222 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.11
Solubility :	0.00262 mg/ml ; 0.00000783 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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