446-48-0|1-(Bromomethyl)-2-fluorobenzene

Introduction

CAS No. :	446-48-0	MDL No. :	MFCD00000324
Formula :	C7H6BrF	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FFWQLZFIMNTUCZ-UHFFFAOYSA-N
M.W :	189.02	Pubchem ID :	67968
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.24
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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.112 mg/ml ; 0.000591 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.6 mg/ml ; 0.00317 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.022 mg/ml ; 0.000116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H227-H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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