58093-05-3 6,10-Dioxaspiro[4.5]decane-7,9-dione

Introduction

CAS No. :	58093-05-3	MDL No. :	MFCD01617888
Formula :	C8H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FZGZIHCGKPRSLO-UHFFFAOYSA-N
M.W :	170.16	Pubchem ID :	2771934
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.95
TPSA :	52.6 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	4.39 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.71 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.34
Solubility :	7.78 mg/ml ; 0.0457 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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

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