(Methoxymethyl)benzene

Introduction

CAS No. :	538-86-3	MDL No. :	MFCD00025901
Formula :	C8H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GQKZBCPTCWJTAS-UHFFFAOYSA-N
M.W :	122.16	Pubchem ID :	10869
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	37.3
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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	0.829 mg/ml ; 0.00679 mol/l
Class :	Soluble
Log S (Ali) :	-1.74
Solubility :	2.24 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.16 mg/ml ; 0.00131 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235	UN#:	3271
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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