3,3-Dimethyl-1,5-dioxaspiro[5.5]undecan-9-one

Introduction

CAS No. :	69225-59-8	MDL No. :	MFCD00006652
Formula :	C11H18O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	COKVDTKAWIFNTH-UHFFFAOYSA-N
M.W :	198.26	Pubchem ID :	587968
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.91
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.74 mg/ml ; 0.0189 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	8.33 mg/ml ; 0.042 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.623 mg/ml ; 0.00314 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:
GHS Pictogram:

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