tert-Butyl 3-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

Introduction

CAS No. :	877173-80-3	MDL No. :	MFCD04115571
Formula :	C15H25NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDKCUTDILXXPHL-UHFFFAOYSA-N
M.W :	299.36	Pubchem ID :	22832046
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.11
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.78 mg/ml ; 0.00594 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.447 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	2.39 mg/ml ; 0.00798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

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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