2-Methyl-3-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)naphthalene-1,4-dione

Introduction

CAS No. :	863-61-6	MDL No. :	MFCD00079646
Formula :	C31H40O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKHGMERMDICWDU-GHDNBGIDSA-N
M.W :	444.65	Pubchem ID :	5282367
Synonyms :	Vitamin K2(MK-4);Menaquinone K4;Vitamin MK-4;Ea-0167;E-3100;Menatetrenone;Vitamin K2(20);MK-4;Menaquinone;Vitamin K2	Chemical Name :	2-Methyl-3-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)naphthalene-1,4-dione

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	143.29
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.69
Log Po/w (XLOGP3) :	8.93
Log Po/w (WLOGP) :	8.92
Log Po/w (MLOGP) :	5.42
Log Po/w (SILICOS-IT) :	9.49
Consensus Log Po/w :	7.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.63
Solubility :	0.0000104 mg/ml ; 0.0000000234 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.53
Solubility :	0.00000013 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.65
Solubility :	0.000000993 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H319	Packing Group:	N/A
GHS Pictogram:

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