4,4-Dimethoxybutan-2-one

Introduction

CAS No. :	5436-21-5	MDL No. :	MFCD00008789
Formula :	C6H12O3	Boiling Point :	-
Linear Structure Formula :	CH3COCH2CH(OCH3)2	InChI Key :	PJCCSZUMZMCWSX-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	228548
Synonyms :		Chemical Name :	4,4-Dimethoxybutan-2-one

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.33
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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	-0.25
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.24
Solubility :	76.4 mg/ml ; 0.578 mol/l
Class :	Very soluble
Log S (Ali) :	-0.04
Solubility :	121.0 mg/ml ; 0.916 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.89
Solubility :	17.0 mg/ml ; 0.129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1989
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine