Tris(2-ethylhexyl) phosphate

Introduction

CAS No. :	78-42-2	MDL No. :	MFCD00009491
Formula :	C24H51O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GTVWRXDRKAHEAD-UHFFFAOYSA-N
M.W :	434.63	Pubchem ID :	6537
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	21
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	129.4
TPSA :	54.57 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-2.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.63
Log Po/w (XLOGP3) :	8.9
Log Po/w (WLOGP) :	8.79
Log Po/w (MLOGP) :	5.08
Log Po/w (SILICOS-IT) :	7.91
Consensus Log Po/w :	7.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.76
Solubility :	0.0000763 mg/ml ; 0.000000175 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.93
Solubility :	0.0000000507 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.55
Solubility :	0.0000122 mg/ml ; 0.0000000282 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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