1,1-Dimethoxypropan-2-one

Introduction

CAS No. :	6342-56-9	MDL No. :	MFCD00008758
Formula :	C5H10O3	Boiling Point :	-
Linear Structure Formula :	(CH3O)2CHCOCH3	InChI Key :	ULVSHNOGEVXRDR-UHFFFAOYSA-N
M.W :	118.13	Pubchem ID :	80650
Synonyms :		Chemical Name :	1,1-Dimethoxypropan-2-one

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.26
Solubility :	64.8 mg/ml ; 0.548 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	91.6 mg/ml ; 0.775 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	40.2 mg/ml ; 0.34 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1224
Hazard Statements:	H226-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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