4-(Ethoxymethyl)-2-methoxyphenol

Introduction

CAS No. :	13184-86-6	MDL No. :	MFCD06409999
Formula :	C10H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KOCVACNWDMSLBM-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	61586
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.62
TPSA :	38.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	4.56 mg/ml ; 0.025 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	9.63 mg/ml ; 0.0529 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.236 mg/ml ; 0.0013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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

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