Hexadecyl palmitate

Introduction

CAS No. :	540-10-3	MDL No. :	MFCD00053739
Formula :	C32H64O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PXDJXZJSCPSGGI-UHFFFAOYSA-N
M.W :	480.85	Pubchem ID :	10889
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.97
Num. rotatable bonds :	30
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	157.22
TPSA :	26.3 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) :	1.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	7.96
Log Po/w (XLOGP3) :	15.18
Log Po/w (WLOGP) :	11.49
Log Po/w (MLOGP) :	7.58
Log Po/w (SILICOS-IT) :	12.45
Consensus Log Po/w :	10.93

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-10.4
Solubility :	0.0000000189 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-15.86
Solubility :	0.0 mg/ml ; 1.39e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.93
Solubility :	0.0000000006 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.52

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

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