Methyl 2-bromo-3,6-difluorobenzoate

Introduction

CAS No. :	1805523-44-7	MDL No. :	MFCD28061358
Formula :	C8H5BrF2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KIEJIRZTQOYEMQ-UHFFFAOYSA-N
M.W :	251.02	Pubchem ID :	121227880
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 :	0.0
Molar Refractivity :	45.34
TPSA :	26.3 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	3.5
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.133 mg/ml ; 0.00053 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.352 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0323 mg/ml ; 0.000129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.75

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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