Ethyl 2-(diethoxyphosphoryl)acetate

Introduction

CAS No. :	867-13-0	MDL No. :	MFCD00009177
Formula :	C8H17O5P	Boiling Point :	-
Linear Structure Formula :	(CH3CH2O)2P(O)CH2C(O)OCH2CH3	InChI Key :	GGUBFICZYGKNTD-UHFFFAOYSA-N
M.W :	224.19	Pubchem ID :	13345
Synonyms :		Chemical Name :	Ethyl 2-(diethoxyphosphoryl)acetate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.69
TPSA :	71.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	21.9 mg/ml ; 0.0976 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	6.12 mg/ml ; 0.0273 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	3.12 mg/ml ; 0.0139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.69

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3082
Hazard Statements:	H302-H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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