Bis(2-ethylhexyl) dodecanedioate

Introduction

CAS No. :	19074-24-9	MDL No. :	MFCD00144216
Formula :	C28H54O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MTPSFISGWJGUGN-UHFFFAOYSA-N
M.W :	454.73	Pubchem ID :	29401
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	25
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	139.28
TPSA :	52.6 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 :	Yes
Log Kp (skin permeation) :	-2.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.79
Log Po/w (XLOGP3) :	9.72
Log Po/w (WLOGP) :	8.41
Log Po/w (MLOGP) :	5.79
Log Po/w (SILICOS-IT) :	9.5
Consensus Log Po/w :	8.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.13
Solubility :	0.0000335 mg/ml ; 0.0000000736 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.74
Solubility :	0.0000000082 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.87
Solubility :	0.000000613 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.73

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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