2-Oxa-6-azaspiro[3.3]heptane

Introduction

CAS No. :	174-78-7	MDL No. :	MFCD12407093
Formula :	C5H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPJALMWOZYIZGE-UHFFFAOYSA-N
M.W :	99.13	Pubchem ID :	23111887
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.46
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	-0.69
Log Po/w (WLOGP) :	-0.77
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.02
Solubility :	94.7 mg/ml ; 0.955 mol/l
Class :	Very soluble
Log S (Ali) :	0.72
Solubility :	518.0 mg/ml ; 5.23 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	10.8 mg/ml ; 0.109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅲ
GHS Pictogram:

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