tert-Butyl 3-(2-(tert-butoxy)-2-oxoethyl)-4-oxopiperidine-1-carboxylate

Introduction

CAS No. :	1010814-94-4	MDL No. :	MFCD11111810
Formula :	C16H27NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ALIVCUSTZCGWKQ-UHFFFAOYSA-N
M.W :	313.39	Pubchem ID :	49759529
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.81
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.96
TPSA :	72.91 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.94 mg/ml ; 0.00618 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.893 mg/ml ; 0.00285 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	1.11 mg/ml ; 0.00355 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.41

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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