Pentadecyl 4-oxo-6-((palmitoyloxy)methyl)-4H-pyran-3-carboxylate

Introduction

CAS No. :	79725-98-7	MDL No. :	MFCD23140972
Formula :	C38H66O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	URJOWNUVTORLNY-UHFFFAOYSA-N
M.W :	618.93	Pubchem ID :	71587292
Synonyms :		Chemical Name :	Pentadecyl 4-oxo-6-((palmitoyloxy)methyl)-4H-pyran-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.82
Num. rotatable bonds :	33
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	186.72
TPSA :	82.81 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) :	0.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	8.83
Log Po/w (XLOGP3) :	14.42
Log Po/w (WLOGP) :	11.26
Log Po/w (MLOGP) :	5.51
Log Po/w (SILICOS-IT) :	13.26
Consensus Log Po/w :	10.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.68
Solubility :	0.0000000128 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-16.25
Solubility :	0.0 mg/ml ; 5.57e-17 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.5
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.22

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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