Propane-1,2,3-Triyl Tritetradecanoate

Introduction

CAS No. :	555-45-3	MDL No. :	MFCD00036229
Formula :	C45H86O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUXYWXYOBMKGIN-UHFFFAOYSA-N
M.W :	723.16	Pubchem ID :	11148
Synonyms :	1,2,3-Trimyristoyl Glycerol;Tritetradecanoin;Tritetradecanoyl Glycerol;TG(14:0/14:0/14:0);NSC 4062;Myristic Acid Triglyceride;Glycerol Tritetradecanoate	Chemical Name :	Propane-1,2,3-Triyl Tritetradecanoate

Physicochemical Properties

Num. heavy atoms :	51
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	44
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	222.28
TPSA :	78.9 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	2.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	9.33
Log Po/w (XLOGP3) :	18.69
Log Po/w (WLOGP) :	14.09
Log Po/w (MLOGP) :	7.88
Log Po/w (SILICOS-IT) :	16.32
Consensus Log Po/w :	13.26

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-13.19
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-20.6
Solubility :	1.81e-18 mg/ml ; 2.5e-21 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-15.06
Solubility :	0.0 mg/ml ; 8.71e-16 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.7

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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