5-Hydroxy-1,4-naphthalenedione

Introduction

CAS No. :	481-39-0	MDL No. :	MFCD00001684
Formula :	C10H6O3	Boiling Point :	-
Linear Structure Formula :	C10H5(O)2(OH)	InChI Key :	KQPYUDDGWXQXHS-UHFFFAOYSA-N
M.W :	174.15	Pubchem ID :	3806
Synonyms :	5-Hydroxy-1,4-naphthalenedione;5-Hydroxy-1,4-naphthoquinone;Regianin;Akhnot;NSC 622948;NSC 153189;NSC 34266	Chemical Name :	5-Hydroxy-1,4-naphthalenedione

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.27
TPSA :	54.37 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.589 mg/ml ; 0.00338 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.359 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.01 mg/ml ; 0.00579 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P337+P313-P301+P310+P330	UN#:	2811
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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