2-Bromo-3,4-difluorobenzoic acid

Introduction

CAS No. :	170108-05-1	MDL No. :	MFCD09835210
Formula :	C7H3BrF2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SPVFFPDJYPMULI-UHFFFAOYSA-N
M.W :	237.00	Pubchem ID :	22621204
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.02
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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.194 mg/ml ; 0.000817 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.409 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.153 mg/ml ; 0.000647 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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

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