2-Methyl-3-((7R,11R,E)-3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione

Introduction

CAS No. :	84-80-0	MDL No. :	MFCD00214063
Formula :	C31H46O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBWXNTAXLNYFJB-NKFFZRIASA-N
M.W :	450.70	Pubchem ID :	5284607
Synonyms :	Phylloquinone;Phytomenadione;Aquamephyton, Konakion, Phyllohydroquinone, Phylloquinone, Phytomenadione, Phytonadione;Alpha-Phylloquinone;3-Phytylmenadione;trans-Phylloquinone;ɑ-Phylloquinone;NSC 270681;Phytonadione;Phyllohydroquinone	Chemical Name :	2-Methyl-3-((7R,11R,E)-3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	14
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	144.72
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.86
Log Po/w (XLOGP3) :	10.91
Log Po/w (WLOGP) :	9.16
Log Po/w (MLOGP) :	5.64
Log Po/w (SILICOS-IT) :	9.98
Consensus Log Po/w :	8.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.72
Solubility :	0.000000862 mg/ml ; 0.0000000019 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.59
Solubility :	0.0000000012 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.73
Solubility :	0.000000083 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H317-H413	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine