3,3-Dimethoxybutan-2-one

Introduction

CAS No. :	21983-72-2	MDL No. :	MFCD00075266
Formula :	C6H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFQBSPGKRRSATO-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	140871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.36
TPSA :	35.53 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	45.7 mg/ml ; 0.346 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	66.6 mg/ml ; 0.504 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	17.7 mg/ml ; 0.134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1224
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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