Benzyl 2,6-dimethyl-4-oxopiperidine-1-carboxylate

Introduction

CAS No. :	1233932-12-1	MDL No. :	MFCD16250702
Formula :	C15H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VOMHDOIRSYDCPL-UHFFFAOYSA-N
M.W :	261.32	Pubchem ID :	68894253
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.43
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.582 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.748 mg/ml ; 0.00286 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0991 mg/ml ; 0.000379 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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