2-Ethylhexyl stearate

Introduction

CAS No. :	22047-49-0	MDL No. :	MFCD00072275
Formula :	C26H52O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OPJWPPVYCOPDCM-UHFFFAOYSA-N
M.W :	396.69	Pubchem ID :	13132266
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.96
Num. rotatable bonds :	23
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	128.38
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.49
Log Po/w (XLOGP3) :	11.28
Log Po/w (WLOGP) :	9.01
Log Po/w (MLOGP) :	6.41
Log Po/w (SILICOS-IT) :	9.63
Consensus Log Po/w :	8.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.89
Solubility :	0.00000514 mg/ml ; 0.0000000129 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.81
Solubility :	0.0000000006 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.2
Solubility :	0.000000248 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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