Ethyl 2-bromo-4,5-difluorobenzoate

Introduction

CAS No. :	144267-97-0	MDL No. :	MFCD08458105
Formula :	C9H7BrF2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JPLCUBDTWNDHCL-UHFFFAOYSA-N
M.W :	265.05	Pubchem ID :	26985847
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.14
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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0817 mg/ml ; 0.000308 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.15 mg/ml ; 0.000565 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.0136 mg/ml ; 0.0000512 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.95

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

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