1-Benzyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate

Introduction

CAS No. :	154548-45-5	MDL No. :	MFCD06738732
Formula :	C16H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYBIHRBNPRCTAS-UHFFFAOYSA-N
M.W :	305.33	Pubchem ID :	44607763
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.75
TPSA :	83.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.396 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0893 mg/ml ; 0.000292 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.173 mg/ml ; 0.000568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

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

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