2,6-Dimethoxy-1,4-Benzoquinone

Introduction

CAS No. :	530-55-2	MDL No. :	MFCD00016368
Formula :	C8H8O4	Boiling Point :	-
Linear Structure Formula :	C6H2(CH3O)2O2	InChI Key :	OLBNOBQOQZRLMP-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	68262
Synonyms :		Chemical Name :	2,6-Dimethoxy-1,4-Benzoquinone

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.08
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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	0.2
Log Po/w (MLOGP) :	-1.27
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	32.6 mg/ml ; 0.194 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	42.9 mg/ml ; 0.255 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	14.1 mg/ml ; 0.0839 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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