1-Bromo-3-(methoxymethyl)benzene

Introduction

CAS No. :	1515-89-5	MDL No. :	MFCD11504955
Formula :	C8H9BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BZYGFMKYRKQSQG-UHFFFAOYSA-N
M.W :	201.06	Pubchem ID :	13219582
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 :	45.0
TPSA :	9.23 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) :	-9.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	-2.98
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.48
Solubility :	606.0 mg/ml ; 3.01 mol/l
Class :	Highly soluble
Log S (Ali) :	3.35
Solubility :	447000.0 mg/ml ; 2220.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0328 mg/ml ; 0.000163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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