Ethyl Laurate

Introduction

CAS No. :	106-33-2	MDL No. :	MFCD00015065
Formula :	C14H28O2	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)10COOC2H5	InChI Key :	MMXKVMNBHPAILY-UHFFFAOYSA-N
M.W :	228.37	Pubchem ID :	7800
Synonyms :	Ethyl dodecanoate;Lauric Acid ethyl ester;NSC 8912;NSC 83467

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	12
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.7
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	5.71
Log Po/w (WLOGP) :	4.47
Log Po/w (MLOGP) :	3.69
Log Po/w (SILICOS-IT) :	4.52
Consensus Log Po/w :	4.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0198 mg/ml ; 0.0000869 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.03
Solubility :	0.000214 mg/ml ; 0.000000936 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00359 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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