2,5-Dihydroxy-1,4-benzoquinone

Introduction

CAS No. :	615-94-1	MDL No. :	MFCD00001598
Formula :	C6H4O4	Boiling Point :	-
Linear Structure Formula :	O2C6H2(OH)2	InChI Key :	QFSYADJLNBHAKO-UHFFFAOYSA-N
M.W :	140.09	Pubchem ID :	69213
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.44
TPSA :	74.6 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.71
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	-1.96
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	-0.31

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 :	40.0 mg/ml ; 0.285 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	19.9 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.35
Solubility :	314.0 mg/ml ; 2.24 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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