2,3,5,6-Tetrahydroxycyclohexa-2,5-diene-1,4-dione

Introduction

CAS No. :	319-89-1	MDL No. :	MFCD00001597
Formula :	C6H4O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGQOCLATAPFASR-UHFFFAOYSA-N
M.W :	172.09	Pubchem ID :	5424
Synonyms :	Tetrahydroxy-1,4-benzoquinone;Tetrahydroxybenzoquinone;Tetroquinonum;Tetroquinona;Tetroquinone;THQ;NSC 112931	Chemical Name :	2,3,5,6-Tetrahydroxycyclohexa-2,5-diene-1,4-dione

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	34.58
TPSA :	115.06 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 :	Yes
Log Kp (skin permeation) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.12
Log Po/w (XLOGP3) :	-0.55
Log Po/w (WLOGP) :	-0.21
Log Po/w (MLOGP) :	-3.6
Log Po/w (SILICOS-IT) :	-1.01
Consensus Log Po/w :	-1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	47.3 mg/ml ; 0.275 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	6.9 mg/ml ; 0.0401 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.04
Solubility :	1880.0 mg/ml ; 10.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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