(2-Bromoethoxy)cyclohexane

Introduction

CAS No. :	131665-94-6	MDL No. :	MFCD09815847
Formula :	C8H15BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RIEJARKPVINFOD-UHFFFAOYSA-N
M.W :	207.11	Pubchem ID :	15752645
Synonyms :		Chemical Name :	(2-Bromoethoxy)cyclohexane

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.41
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.526 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.663 mg/ml ; 0.0032 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.39 mg/ml ; 0.00188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	3082
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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