Ethyl 2-(dimethoxyphosphoryl)acetate

Introduction

CAS No. :	311-46-6	MDL No. :	MFCD00015677
Formula :	C6H13O5P	Boiling Point :	-
Linear Structure Formula :	(CH3O)2P(O)CH2CO2C2H5	InChI Key :	HUNISAHOCCASGM-UHFFFAOYSA-N
M.W :	196.14	Pubchem ID :	67555
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.07
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) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	-0.24
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	60.8 mg/ml ; 0.31 mol/l
Class :	Very soluble
Log S (Ali) :	-0.81
Solubility :	30.6 mg/ml ; 0.156 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	17.7 mg/ml ; 0.0904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.35

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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