2,6-Dimethylhydroquinone

Introduction

CAS No. :	654-42-2	MDL No. :	MFCD00016466
Formula :	C8H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGWZVZZVXOJRAQ-UHFFFAOYSA-N
M.W :	138.16	Pubchem ID :	69560
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.42
TPSA :	40.46 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 :	Yes
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	2.34 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	5.03 mg/ml ; 0.0364 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	1.4 mg/ml ; 0.0102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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