tert-Butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate

Introduction

CAS No. :	1239319-91-5	MDL No. :	MFCD18073249
Formula :	C12H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KAVBYCOMZDNOFX-UHFFFAOYSA-N
M.W :	227.30	Pubchem ID :	69669842
Synonyms :		Chemical Name :	tert-Butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.99
TPSA :	49.77 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	3.39 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	3.05 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	12.9 mg/ml ; 0.0568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

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

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