(2R,6S)-rel-tert-Butyl 2,6-diethyl-4-oxopiperidine-1-carboxylate

Introduction

CAS No. :	1003843-30-8	MDL No. :	MFCD12406890
Formula :	C14H25NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PRRQDRLRMZGMRO-PHIMTYICSA-N
M.W :	255.35	Pubchem ID :	51900972
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.02
TPSA :	46.61 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.556 mg/ml ; 0.00218 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.196 mg/ml ; 0.000769 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.771 mg/ml ; 0.00302 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.19

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

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