2,3-Dihydroxypropyl decanoate

Introduction

CAS No. :	2277-23-8	MDL No. :	MFCD00056656
Formula :	C13H26O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKUNXBRZDFMZOK-UHFFFAOYSA-N
M.W :	246.34	Pubchem ID :	92926
Synonyms :	1-Decanoyl-rac-glycerol;MG(10:0/0:0/0:0);Glycerol 1-monocaprinate;Monoctanoin component B;Monocaprin;1-Monodecanoin;1-Monocaprin

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.21
TPSA :	66.76 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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.751 mg/ml ; 0.00305 mol/l
Class :	Soluble
Log S (Ali) :	-4.15
Solubility :	0.0175 mg/ml ; 0.0000709 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.304 mg/ml ; 0.00123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.21

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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