2-(tert-Butyl) 3-ethyl 2,8-diazaspiro[4.5]decane-2,3-dicarboxylate

Introduction

CAS No. :	1822453-48-4	MDL No. :	MFCD22397664
Formula :	C16H28N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UIMVZWPYWOZZGY-UHFFFAOYSA-N
M.W :	312.40	Pubchem ID :	117942129
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.06
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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	1.04 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.516 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.769 mg/ml ; 0.00246 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.96

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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