1-tert-Butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate

Introduction

CAS No. :	98977-34-5	MDL No. :	MFCD01862189
Formula :	C13H21NO5	Boiling Point :	No data available
Linear Structure Formula :	(CH3)3COCONC5H7OCO2CH2CH3	InChI Key :	ABBVAMUCDQETDO-UHFFFAOYSA-N
M.W :	271.31	Pubchem ID :	6420876
Synonyms :		Chemical Name :	1-tert-Butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate

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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	4.42 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-2.17
Solubility :	1.83 mg/ml ; 0.00673 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 :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.08

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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