N1,N2-Dimethoxy-N1,N2-dimethyloxalamide

Introduction

CAS No. :	106675-70-1	MDL No. :	MFCD02326951
Formula :	C6H12N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OXSWGKZLVLVHIS-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	3287678
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.32
TPSA :	59.08 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) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	-0.97
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	-1.86
Consensus Log Po/w :	-0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.42
Solubility :	67.0 mg/ml ; 0.381 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	56.9 mg/ml ; 0.323 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.52
Solubility :	586.0 mg/ml ; 3.33 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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