Benzyl ether

Introduction

CAS No. :	103-50-4	MDL No. :	MFCD00004780
Formula :	C14H14O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MHDVGSVTJDSBDK-UHFFFAOYSA-N
M.W :	198.26	Pubchem ID :	7657
Synonyms :		Chemical Name :	Benzyl ether

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.79
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0653 mg/ml ; 0.000329 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.131 mg/ml ; 0.000661 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.47
Solubility :	0.000675 mg/ml ; 0.0000034 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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