1-(2-Methoxyphenoxy)-2,3-epoxypropane

Introduction

CAS No. :	2210-74-4	MDL No. :	MFCD00190158
Formula :	C10H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJNVSQLNEALZLC-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	98357
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 :	0.0
Molar Refractivity :	48.01
TPSA :	30.99 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.73 mg/ml ; 0.0096 mol/l
Class :	Soluble
Log S (Ali) :	-1.82
Solubility :	2.72 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.336 mg/ml ; 0.00186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P202-P201-P264-P280-P308+P313-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P405	UN#:	N/A
Hazard Statements:	H315-H319-H341	Packing Group:	N/A
GHS Pictogram:

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