(R)-1-tert-Butyl 3-ethyl piperidine-1,3-dicarboxylate

Introduction

CAS No. :	194726-40-4	MDL No. :	MFCD07374389
Formula :	C13H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCXCRFGBFZTUSU-SNVBAGLBSA-N
M.W :	257.33	Pubchem ID :	1514446
Synonyms :		Chemical Name :	(R)-1-tert-Butyl 3-ethyl piperidine-1,3-dicarboxylate

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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.68 mg/ml ; 0.00652 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.628 mg/ml ; 0.00244 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 :	3.06

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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