1-Bromo-4-(1,1-difluoroethyl)benzene

Introduction

CAS No. :	1000994-95-5	MDL No. :	MFCD11110333
Formula :	C8H7BrF2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QXIBKCFAFRHORF-UHFFFAOYSA-N
M.W :	221.04	Pubchem ID :	45158847
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.9
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0296 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0921 mg/ml ; 0.000417 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0124 mg/ml ; 0.0000561 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P280-P301+P310-P305+P351+P338	UN#:	2810
Hazard Statements:	H227-H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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