27784-76-5 tert-Butyl 2-(diethoxyphosphoryl)acetate

Introduction

CAS No. :	27784-76-5	MDL No. :	MFCD00075414
Formula :	C10H21O5P	Boiling Point :	No data available
Linear Structure Formula :	(C2H5O)2P(O)CH2C(O)OC(CH3)3	InChI Key :	NFEGNISFSSLEGU-UHFFFAOYSA-N
M.W :	252.24	Pubchem ID :	2773685
Synonyms :		Chemical Name :	tert-Butyl 2-(diethoxyphosphoryl)acetate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.34
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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	6.71 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (Ali) :	-2.21
Solubility :	1.56 mg/ml ; 0.0062 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.35 mg/ml ; 0.00535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.84

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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