2-(4-Bromo-2-(trifluoromethoxy)phenyl)acetic acid

Introduction

CAS No. :	509142-74-9	MDL No. :	MFCD12761595
Formula :	C9H6BrF3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LZCJHGIGLFQEDX-UHFFFAOYSA-N
M.W :	299.04	Pubchem ID :	68846463
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.37
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0518 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0367 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0677 mg/ml ; 0.000226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.96

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

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