Methyl decanoate

Introduction

CAS No. :	110-42-9	MDL No. :	MFCD00009580
Formula :	C11H22O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YRHYCMZPEVDGFQ-UHFFFAOYSA-N
M.W :	186.29	Pubchem ID :	8050
Synonyms :	C10:0 Methyl ester;Methyl caprate;Methyl n-decanoate;Methyl n-caprate;Methyl caprinate;Decanoic acid, methyl ester;Capric acid methyl ester	Chemical Name :	Methyl decanoate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.28
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	4.41
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	3.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.123 mg/ml ; 0.000662 mol/l
Class :	Soluble
Log S (Ali) :	-4.68
Solubility :	0.00389 mg/ml ; 0.0000209 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0487 mg/ml ; 0.000261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.88

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310	UN#:	3082
Hazard Statements:	H302-H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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