2-(2-Bromoethoxy)tetrahydro-2H-pyran

Introduction

CAS No. :	17739-45-6	MDL No. :	MFCD01321310
Formula :	C7H13BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCUOLJOTJRUDIZ-UHFFFAOYSA-N
M.W :	209.08	Pubchem ID :	86621
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.69
TPSA :	18.46 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.05 mg/ml ; 0.00979 mol/l
Class :	Soluble
Log S (Ali) :	-1.7
Solubility :	4.14 mg/ml ; 0.0198 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.36 mg/ml ; 0.0065 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.45

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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