3,4-Dimethoxy-3-cyclobutene-1,2-dione

Introduction

CAS No. :	5222-73-1	MDL No. :	MFCD00101316
Formula :	C6H6O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SZBNZTGCAMLMJY-UHFFFAOYSA-N
M.W :	142.11	Pubchem ID :	123227
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.94
TPSA :	52.6 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	-1.87
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	-0.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.54
Solubility :	40.5 mg/ml ; 0.285 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	37.1 mg/ml ; 0.261 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	15.3 mg/ml ; 0.108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P302+P352-P333+P313-P337+P313-P304+P340-P312-P280-P332+P313	UN#:	2811
Hazard Statements:	H315-H317-H319-H334-H335	Packing Group:	Ⅲ
GHS Pictogram:

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