tert-Butyl 3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate

Introduction

CAS No. :	158602-35-8	MDL No. :	MFCD11616049
Formula :	C12H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTYZZXUWPRCEIN-UHFFFAOYSA-N
M.W :	243.30	Pubchem ID :	15256325
Synonyms :		Chemical Name :	tert-Butyl 3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.49
TPSA :	55.84 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	4.59 mg/ml ; 0.0189 mol/l
Class :	Very soluble
Log S (Ali) :	-2.1
Solubility :	1.91 mg/ml ; 0.00787 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	6.0 mg/ml ; 0.0247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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