1-tert-Butyl 4-ethyl 4-cyanopiperidine-1,4-dicarboxylate

Introduction

CAS No. :	1016258-66-4	MDL No. :	MFCD15144556
Formula :	C14H22N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IEKGLZRZMZMUCH-UHFFFAOYSA-N
M.W :	282.34	Pubchem ID :	57750376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.59
TPSA :	79.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.77 mg/ml ; 0.00627 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.369 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	2.48 mg/ml ; 0.00877 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.66

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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