2-Methylhydroquinone

Introduction

CAS No. :	95-71-6	MDL No. :	MFCD00002345
Formula :	C7H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNHDIAIOKMXOLK-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	7253
Synonyms :		Chemical Name :	2-Methylhydroquinone

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.45
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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	2.62 mg/ml ; 0.0211 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	5.61 mg/ml ; 0.0452 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	3.19 mg/ml ; 0.0257 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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