1-Ethoxy-2-methoxybenzene

Introduction

CAS No. :	17600-72-5	MDL No. :	MFCD00043552
Formula :	C9H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OMONCKYJLBVWOQ-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	87170
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.23
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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	0.797 mg/ml ; 0.00524 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.31 mg/ml ; 0.00859 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.139 mg/ml ; 0.000912 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P280-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H318	Packing Group:	Ⅲ
GHS Pictogram:

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