2,3-Dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione

Introduction

CAS No. :	605-94-7	MDL No. :	MFCD00001595
Formula :	C9H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UIXPTCZPFCVOQF-UHFFFAOYSA-N
M.W :	182.17	Pubchem ID :	69068
Synonyms :	Coenzyme Q0;CoQ0;2,3-Dimethoxy-5-methyl-p-benzoquinone	Chemical Name :	2,3-Dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione

Physicochemical Properties

Num. heavy atoms :	13
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 :	44.88
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-0.95
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	8.3 mg/ml ; 0.0456 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	5.95 mg/ml ; 0.0327 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	3.73 mg/ml ; 0.0205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

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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