2-Amino-3-bromo-5-(trifluoromethoxy)benzoic acid

Introduction

CAS No. :	874774-41-1	MDL No. :	MFCD03407438
Formula :	C8H5BrF3NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QQAWRUJXYLTDOJ-UHFFFAOYSA-N
M.W :	300.03	Pubchem ID :	26986030
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.19
TPSA :	72.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0487 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (Ali) :	-4.39
Solubility :	0.0124 mg/ml ; 0.0000412 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.395 mg/ml ; 0.00132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.86

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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