1-Bromo-2,3,5,6-tetrafluoro-4-methoxybenzene

Introduction

CAS No. :	1682-04-8	MDL No. :	MFCD22054944
Formula :	C7H3BrF4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NLWGEYNHXVCHOS-UHFFFAOYSA-N
M.W :	259.00	Pubchem ID :	12661655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.47
TPSA :	9.23 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	4.23
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0643 mg/ml ; 0.000248 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.368 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00823 mg/ml ; 0.0000318 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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