Ethyl 2-(bis(2,2,2-trifluoroethoxy)phosphoryl)acetate

Introduction

CAS No. :	124755-24-4	MDL No. :	MFCD01318337
Formula :	C8H11F6O5P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HBYHPBCAZBLFTD-UHFFFAOYSA-N
M.W :	332.13	Pubchem ID :	11759356
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	10
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.07
TPSA :	71.64 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	5.42
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	1.07 mg/ml ; 0.00321 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.252 mg/ml ; 0.000757 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.503 mg/ml ; 0.00151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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