2-Methoxy-1,4-dimethylbenzene

Introduction

CAS No. :	1706-11-2	MDL No. :	MFCD00008378
Formula :	C9H12O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SJZAUIVYZWPNAS-UHFFFAOYSA-N
M.W :	136.19	Pubchem ID :	74350
Synonyms :		Chemical Name :	2-Methoxy-1,4-dimethylbenzene

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.87
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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.353 mg/ml ; 0.00259 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	0.755 mg/ml ; 0.00554 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.0735 mg/ml ; 0.00054 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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