1-(Bromomethyl)-4-iodobenzene

Introduction

CAS No. :	16004-15-2	MDL No. :	MFCD00209656
Formula :	C7H6BrI	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BQTRMYJYYNQQGK-UHFFFAOYSA-N
M.W :	296.93	Pubchem ID :	954258
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.0
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	4.02
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.64
Solubility :	0.00679 mg/ml ; 0.0000229 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.72
Solubility :	0.0562 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00756 mg/ml ; 0.0000255 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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