3-Bromo-4-(difluoromethyl)benzoic acid

Introduction

CAS No. :	1131615-04-7	MDL No. :	MFCD11110865
Formula :	C8H5BrF2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QUYNTKMTYJLIIG-UHFFFAOYSA-N
M.W :	251.03	Pubchem ID :	44828521
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.17
TPSA :	37.3 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.114 mg/ml ; 0.000452 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.159 mg/ml ; 0.000633 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.146 mg/ml ; 0.000582 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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