Methyl 2-((tert-butoxycarbonyl)amino)-2-(dimethoxyphosphoryl)acetate

Introduction

CAS No. :	89524-98-1	MDL No. :	MFCD02178893
Formula :	C10H20NO7P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJHAPRKTPAREGO-UHFFFAOYSA-N
M.W :	297.24	Pubchem ID :	397380
Synonyms :	(±)-Boc-α-phosphonoglycine trimethyl ester	Chemical Name :	Methyl 2-((tert-butoxycarbonyl)amino)-2-(dimethoxyphosphoryl)acetate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.82
TPSA :	109.97 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) :	-7.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	-0.65
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	17.4 mg/ml ; 0.0584 mol/l
Class :	Very soluble
Log S (Ali) :	-2.1
Solubility :	2.37 mg/ml ; 0.00796 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	17.9 mg/ml ; 0.0601 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310-P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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