Spiro[5.5]undecan-3-one

Introduction

CAS No. :	1890-25-1	MDL No. :	MFCD00034664
Formula :	C11H18O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QIPAUQVWJAXYOQ-UHFFFAOYSA-N
M.W :	166.26	Pubchem ID :	574172
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.7
TPSA :	17.07 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) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	2.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.293 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.162 mg/ml ; 0.000972 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.261 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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

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