5-Hydroxy-2-methylnaphthalene-1,4-dione

Introduction

CAS No. :	481-42-5	MDL No. :
Formula :	C11H8O3	Boiling Point :	-
Linear Structure Formula :	HOC10H4O2(CH3)	InChI Key :	VCMMXZQDRFWYSE-UHFFFAOYSA-N
M.W :	188.18	Pubchem ID :	10205
Synonyms :	2-Methyljuglone;NSC 236613;NSC 688284;Plumbagone;Plumbaein;Plumbagine	Chemical Name :	5-Hydroxy-2-methylnaphthalene-1,4-dione

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.09
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.07
TPSA :	54.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.322 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.16 mg/ml ; 0.000853 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.266 mg/ml ; 0.00142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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