62327-21-3 tert-Butyl 2-(dimethoxyphosphoryl)acetate

Introduction

CAS No. :	62327-21-3	MDL No. :	MFCD00042939
Formula :	C8H17O5P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAZYDWOWLRDDRQ-UHFFFAOYSA-N
M.W :	224.19	Pubchem ID :	4564495
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.73
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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	18.9 mg/ml ; 0.0845 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	7.96 mg/ml ; 0.0355 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	7.68 mg/ml ; 0.0343 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:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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