Methyl Arachidate

Introduction

CAS No. :	1120-28-1	MDL No. :	MFCD00009014
Formula :	C21H42O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGBRLVONZXHAKJ-UHFFFAOYSA-N
M.W :	326.56	Pubchem ID :	14259
Synonyms :	Methyl eicosanoate;C20:0 Methyl ester

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.95
Num. rotatable bonds :	19
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.35
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.35
Log Po/w (XLOGP3) :	9.3
Log Po/w (WLOGP) :	7.2
Log Po/w (MLOGP) :	5.36
Log Po/w (SILICOS-IT) :	7.6
Consensus Log Po/w :	6.96

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.47
Solubility :	0.000111 mg/ml ; 0.000000339 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.75
Solubility :	0.0000000575 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.61
Solubility :	0.00000811 mg/ml ; 0.0000000248 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.0

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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