2-(Bromomethyl)-1,4-difluorobenzene

Introduction

CAS No. :	85117-99-3	MDL No. :	MFCD00009897
Formula :	C7H5BrF2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ONWGSWNHQZYCFK-UHFFFAOYSA-N
M.W :	207.02	Pubchem ID :	522830
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.19
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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	3.95
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.134 mg/ml ; 0.000646 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.963 mg/ml ; 0.00465 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.22
Solubility :	0.0125 mg/ml ; 0.0000604 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P280-P305+P351+P338-P310	UN#:	2924
Hazard Statements:	H225-H314	Packing Group:	Ⅱ
GHS Pictogram:

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