tert-Butyl ethyl oxalate

Introduction

CAS No. :	50624-94-7	MDL No. :	MFCD11052953
Formula :	C8H14O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZFGBGKKWENABEC-UHFFFAOYSA-N
M.W :	174.19	Pubchem ID :	14648212
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.18
TPSA :	52.6 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	8.08 mg/ml ; 0.0464 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	2.29 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	9.64 mg/ml ; 0.0553 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3265
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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