1-(2-Bromoethyl)-3-fluorobenzene

Introduction

CAS No. :	25017-13-4	MDL No. :	MFCD03095397
Formula :	C8H8BrF	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GLVSPVSJMYQIPJ-UHFFFAOYSA-N
M.W :	203.05	Pubchem ID :	573129
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.04
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) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	3.83
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.056 mg/ml ; 0.000276 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.165 mg/ml ; 0.000813 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.00922 mg/ml ; 0.0000454 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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