Bis(2-ethylhexyl) adipate

Introduction

CAS No. :	103-23-1	MDL No. :	MFCD00009496
Formula :	C22H42O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAOKZLXYCUGLFA-UHFFFAOYSA-N
M.W :	370.57	Pubchem ID :	7641
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	19
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.44
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.46
Log Po/w (XLOGP3) :	6.84
Log Po/w (WLOGP) :	6.07
Log Po/w (MLOGP) :	4.55
Log Po/w (SILICOS-IT) :	6.86
Consensus Log Po/w :	5.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.19
Solubility :	0.00238 mg/ml ; 0.00000642 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.75
Solubility :	0.00000653 mg/ml ; 0.0000000176 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.52
Solubility :	0.000113 mg/ml ; 0.000000304 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.0

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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