4-Bromo-1,2-dimethoxybenzene

Introduction

CAS No. :	2859-78-1	MDL No. :	MFCD00008381
Formula :	C8H9BrO2	Boiling Point :	-
Linear Structure Formula :	(CH3O)2C6H3Br	InChI Key :	KBTMGSMZIKLAHN-UHFFFAOYSA-N
M.W :	217.06	Pubchem ID :	76114
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.13
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.217 mg/ml ; 0.000998 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.717 mg/ml ; 0.0033 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0668 mg/ml ; 0.000308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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