4-Bromo-1-fluoro-2-methylbenzene

Introduction

CAS No. :	51437-00-4	MDL No. :	MFCD00000343
Formula :	C7H6BrF	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VXKYOKPNAXNAFU-UHFFFAOYSA-N
M.W :	189.02	Pubchem ID :	123527
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.07
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	3.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0284 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.0806 mg/ml ; 0.000427 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0228 mg/ml ; 0.000121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319	Packing Group:
GHS Pictogram:

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