6-Azaspiro[3.4]octan-7-one

Introduction

CAS No. :	1465480-75-4	MDL No. :	MFCD23726920
Formula :	C7H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVBBARAIMIAVOW-UHFFFAOYSA-N
M.W :	125.17	Pubchem ID :	79027205
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.19
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	17.2 mg/ml ; 0.137 mol/l
Class :	Very soluble
Log S (Ali) :	-0.57
Solubility :	33.9 mg/ml ; 0.271 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	2.47 mg/ml ; 0.0197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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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