180854-44-8 (S)-1-tert-Butyl 2-ethyl 4-oxopiperidine-1,2-dicarboxylate

Introduction

CAS No. :	180854-44-8	MDL No. :	MFCD15071881
Formula :	C13H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAVQLRUBKDCOCI-JTQLQIEISA-N
M.W :	271.31	Pubchem ID :	11369276
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.77
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.5
TPSA :	72.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	5.58 mg/ml ; 0.0206 mol/l
Class :	Very soluble
Log S (Ali) :	-2.01
Solubility :	2.68 mg/ml ; 0.00987 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	6.16 mg/ml ; 0.0227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.2

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

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