tert-Butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate

Introduction

CAS No. :	135716-08-4	MDL No. :	MFCD12912655
Formula :	C14H23NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NJORMFNJZLXLCN-UHFFFAOYSA-N
M.W :	269.34	Pubchem ID :	10333298
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.63
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	2.2

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 :	1.66 mg/ml ; 0.00616 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.796 mg/ml ; 0.00296 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	2.6 mg/ml ; 0.00964 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.1

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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