1-tert-Butyl 2-ethyl piperidine-1,2-dicarboxylate

Introduction

CAS No. :	362703-48-8	MDL No. :	MFCD03788452
Formula :	C13H23NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KBDNAOCLKIBYPH-UHFFFAOYSA-N
M.W :	257.33	Pubchem ID :	5080129
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.3
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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.86 mg/ml ; 0.00334 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.209 mg/ml ; 0.000813 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	4.48 mg/ml ; 0.0174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.14

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

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