2-Hydroxyethyl palmitate

Introduction

CAS No. :	4219-49-2	MDL No. :	MFCD01709442
Formula :	C18H36O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BXCRLBBIZJSWNS-UHFFFAOYSA-N
M.W :	300.48	Pubchem ID :	20201
Synonyms :		Chemical Name :	2-Hydroxyethyl palmitate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	17
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.09
TPSA :	46.53 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) :	-3.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.21
Log Po/w (XLOGP3) :	6.83
Log Po/w (WLOGP) :	5.0
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	5.71
Consensus Log Po/w :	5.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.00393 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.62
Solubility :	0.00000728 mg/ml ; 0.0000000242 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.85
Solubility :	0.000427 mg/ml ; 0.00000142 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine