Ethyl 1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate

Introduction

CAS No. :	1067915-34-7	MDL No. :	MFCD16036533
Formula :	C15H17F2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFVJRPGBYSFNTN-UHFFFAOYSA-N
M.W :	297.30	Pubchem ID :	49761228
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.19
TPSA :	46.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.235 mg/ml ; 0.000791 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.258 mg/ml ; 0.000867 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0186 mg/ml ; 0.0000625 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

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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