Methyl heptadecanoate

Introduction

CAS No. :	1731-92-6	MDL No. :	MFCD00009001
Formula :	C18H36O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUEBIMLTDXKIPR-UHFFFAOYSA-N
M.W :	284.48	Pubchem ID :	15609
Synonyms :	C17:0 Methyl ester;Methyl margarate	Chemical Name :	Methyl heptadecanoate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	16
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.92
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
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) :	-2.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.92
Log Po/w (XLOGP3) :	7.81
Log Po/w (WLOGP) :	6.03
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	6.28
Consensus Log Po/w :	5.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.000968 mg/ml ; 0.0000034 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.21
Solubility :	0.00000176 mg/ml ; 0.0000000062 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.41
Solubility :	0.00011 mg/ml ; 0.000000388 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.65

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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