2-Methylnaphthalene-1,4-dione

Introduction

CAS No. :	58-27-5	MDL No. :	MFCD00001681
Formula :	C11H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJVAVZPDRWSRRC-UHFFFAOYSA-N
M.W :	172.18	Pubchem ID :	4055
Synonyms :	Vitamin K3;NSC 4170;Menadione bisulfite;Vikasol;Vicasol;Vitamin K3 sodium bisulfite;Thyloquinone;Menaphthone;2-Methyl-1,4-naphthoquinone	Chemical Name :	2-Methylnaphthalene-1,4-dione

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.09
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.05
TPSA :	34.14 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.399 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.484 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0659 mg/ml ; 0.000383 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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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