tert-Butyl 4-bromo-2,6-difluorobenzoate

Introduction

CAS No. :	955887-09-9	MDL No. :	MFCD08703422
Formula :	C11H11BrF2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KKTKGKORENKLNV-UHFFFAOYSA-N
M.W :	293.10	Pubchem ID :	53432588
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.8
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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	4.33
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.88

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.027 mg/ml ; 0.000092 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.89
Solubility :	0.0377 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00585 mg/ml ; 0.00002 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
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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