2,2-Dimethoxy-N,N-dimethylacetamide

Introduction

CAS No. :	25408-61-1	MDL No. :	MFCD06658533
Formula :	C6H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQRILQRMHDAYOF-UHFFFAOYSA-N
M.W :	147.17	Pubchem ID :	15669699
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	36.22
TPSA :	38.77 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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	-0.31
Log Po/w (MLOGP) :	-0.46
Log Po/w (SILICOS-IT) :	-0.56
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.23
Solubility :	86.6 mg/ml ; 0.589 mol/l
Class :	Very soluble
Log S (Ali) :	0.06
Solubility :	169.0 mg/ml ; 1.15 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.22
Solubility :	88.1 mg/ml ; 0.598 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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