Ethyl tetradecanoate

Introduction

CAS No. :	124-06-1	MDL No. :	MFCD00008984
Formula :	C16H32O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MMKRHZKQPFCLLS-UHFFFAOYSA-N
M.W :	256.42	Pubchem ID :	31283
Synonyms :		Chemical Name :	Ethyl tetradecanoate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	14
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.31
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) :	-3.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.22
Log Po/w (XLOGP3) :	6.79
Log Po/w (WLOGP) :	5.25
Log Po/w (MLOGP) :	4.19
Log Po/w (SILICOS-IT) :	5.4
Consensus Log Po/w :	5.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00422 mg/ml ; 0.0000165 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.15
Solubility :	0.0000182 mg/ml ; 0.0000000709 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.61
Solubility :	0.000629 mg/ml ; 0.00000245 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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