2-Methylnaphthalene-1,4-diyl diacetate

Introduction

CAS No. :	573-20-6	MDL No. :	MFCD00021469
Formula :	C15H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYWSYCQQUDFMAU-UHFFFAOYSA-N
M.W :	258.27	Pubchem ID :	11310
Synonyms :	Acetomenaphthone;Menadiol diacetate;Vitamin K diacetate;NSC 403062;Kapilin	Chemical Name :	2-Methylnaphthalene-1,4-diyl diacetate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.91
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0851 mg/ml ; 0.00033 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.04 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00624 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.84

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

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