1,1,2-Trimethoxyethane

Introduction

CAS No. :	24332-20-5	MDL No. :	MFCD00008486
Formula :	C5H12O3	Boiling Point :	No data available
Linear Structure Formula :	(CH3O)2CHCH2OCH3	InChI Key :	DYOZNCVZPFIXLU-UHFFFAOYSA-N
M.W :	120.15	Pubchem ID :	47520
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.4
TPSA :	27.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.29
Solubility :	61.7 mg/ml ; 0.514 mol/l
Class :	Very soluble
Log S (Ali) :	-0.08
Solubility :	99.7 mg/ml ; 0.83 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	25.9 mg/ml ; 0.215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	3271
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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