1,1,3,3-Tetramethoxypropane

Introduction

CAS No. :	102-52-3	MDL No. :	MFCD00008488
Formula :	C7H16O4	Boiling Point :	No data available
Linear Structure Formula :	(CH3O)2CHCH2CH(OCH3)2	InChI Key :	XHTYQFMRBQUCPX-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	66019
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.1
TPSA :	36.92 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	35.6 mg/ml ; 0.217 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	36.0 mg/ml ; 0.219 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	21.4 mg/ml ; 0.131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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