4-(1-Bromoethyl)-1,2-difluorobenzene

Introduction

CAS No. :	150881-71-3	MDL No. :	MFCD11103130
Formula :	C8H7BrF2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDSIQVNBLINEJP-UHFFFAOYSA-N
M.W :	221.04	Pubchem ID :	18980797
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 :	44.0
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) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0718 mg/ml ; 0.000325 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.396 mg/ml ; 0.00179 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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