5927-18-4|Methyl 2-(dimethoxyphosphoryl)acetate

Introduction

CAS No. :	5927-18-4	MDL No. :	MFCD00008452
Formula :	C5H11O5P	Boiling Point :	-
Linear Structure Formula :	(CH3O)2P(O)CH2CO2CH3	InChI Key :	SIGOIUCRXKUEIG-UHFFFAOYSA-N
M.W :	182.11	Pubchem ID :	80029
Synonyms :		Chemical Name :	Methyl 2-(dimethoxyphosphoryl)acetate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.27
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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	-0.55
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	101.0 mg/ml ; 0.556 mol/l
Class :	Very soluble
Log S (Ali) :	-0.42
Solubility :	68.8 mg/ml ; 0.378 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	42.3 mg/ml ; 0.232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.37

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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