3-(2-Bromo-4-(trifluoromethyl)phenyl)propanoic acid

Introduction

CAS No. :	68755-36-2	MDL No. :	MFCD18392386
Formula :	C10H8BrF3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLXQANRLIUVBKP-UHFFFAOYSA-N
M.W :	297.07	Pubchem ID :	22754129
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.5
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	4.64
Log Po/w (MLOGP) :	3.67
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0529 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0569 mg/ml ; 0.000192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0145 mg/ml ; 0.000049 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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