1,4-Bis(methoxymethyl)benzene

Introduction

CAS No. :	6770-38-3	MDL No. :	MFCD00025903
Formula :	C10H14O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DAJPMKAQEUGECW-UHFFFAOYSA-N
M.W :	166.22	Pubchem ID :	81239
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.16
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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.74 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	8.99 mg/ml ; 0.0541 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.0584 mg/ml ; 0.000352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Signal Word:	Warning	Class:
Precautionary Statements:	P260-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P362+P364-P405-P403+P233-P501	UN#:
Hazard Statements:	H315-H319-H335-H361-H373	Packing Group:
GHS Pictogram:

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