301226-25-5 tert-Butyl 1-oxa-5-azaspiro[2.4]heptane-5-carboxylate

Introduction

CAS No. :	301226-25-5	MDL No. :	MFCD07779387
Formula :	C10H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFNBSKYWLUKRRV-UHFFFAOYSA-N
M.W :	199.25	Pubchem ID :	42609244
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.6
TPSA :	42.07 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	8.9 mg/ml ; 0.0447 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	12.2 mg/ml ; 0.0612 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	11.7 mg/ml ; 0.0587 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

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

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