tert-Butyl 2-(4-oxopiperidin-1-yl)acetate

Introduction

CAS No. :	149554-03-0	MDL No. :	MFCD07371646
Formula :	C11H19NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SBVOSDPEDKERMR-UHFFFAOYSA-N
M.W :	213.27	Pubchem ID :	53407149
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.21
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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	11.0 mg/ml ; 0.0514 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	14.3 mg/ml ; 0.0671 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	3.34 mg/ml ; 0.0157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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

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