2-(Bromomethyl)-1-fluoro-3-iodobenzene

Introduction

CAS No. :	1231747-49-1	MDL No. :	MFCD18396957
Formula :	C7H5BrFI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFRFLWHSLPODFE-UHFFFAOYSA-N
M.W :	314.92	Pubchem ID :	90017548
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	51.95
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	4.39
Log Po/w (SILICOS-IT) :	4.22
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0196 mg/ml ; 0.0000623 mol/l
Class :	Moderately soluble
Log S (Ali) :	-2.9
Solubility :	0.394 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.87
Solubility :	0.0043 mg/ml ; 0.0000136 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H302-H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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