1-tert-Butyl 3-ethyl azetidine-1,3-dicarboxylate

Introduction

CAS No. :	1346674-10-9	MDL No. :	MFCD08704361
Formula :	C11H19NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GFAKQSWJCMKEGE-UHFFFAOYSA-N
M.W :	229.27	Pubchem ID :	53485131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.68
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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	6.25 mg/ml ; 0.0272 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	3.05 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	14.3 mg/ml ; 0.0625 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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