2-tert-Butyl 9-ethyl 2,7-diazaspiro[4.4]nonane-2,9-dicarboxylate

Introduction

CAS No. :	1357354-49-4	MDL No. :	MFCD22209570
Formula :	C15H26N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKKYIMUKDUHHII-UHFFFAOYSA-N
M.W :	298.38	Pubchem ID :	71305548
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.26
TPSA :	67.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	3.93 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	3.41 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	1.38 mg/ml ; 0.00461 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.08

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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