1-Bromo-2,3,4,5-tetrafluorobenzene

Introduction

CAS No. :	1074-91-5	MDL No. :	MFCD00017900
Formula :	C6HBrF4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUYSIDPAOVWMQX-UHFFFAOYSA-N
M.W :	228.97	Pubchem ID :	66177
Synonyms :		Chemical Name :	1-Bromo-2,3,4,5-tetrafluorobenzene

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.97
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	4.75
Log Po/w (SILICOS-IT) :	4.23
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0538 mg/ml ; 0.000235 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.372 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.00968 mg/ml ; 0.0000423 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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