1,3-Dimethoxypropan-2-one

Introduction

CAS No. :	18664-32-9	MDL No. :	MFCD00270306
Formula :	C5H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SZVHDRLVQJXQBT-UHFFFAOYSA-N
M.W :	118.13	Pubchem ID :	1501888
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.52
TPSA :	35.53 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.13
Solubility :	88.4 mg/ml ; 0.749 mol/l
Class :	Very soluble
Log S (Ali) :	0.0
Solubility :	119.0 mg/ml ; 1.01 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.84
Solubility :	17.0 mg/ml ; 0.144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P264-P270-P280-P301+P312-P330-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H302-H225	Packing Group:	Ⅲ
GHS Pictogram:

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