Methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate

Introduction

CAS No. :	26845-47-6	MDL No. :	MFCD13195278
Formula :	C10H16O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XUTIURCKMWHHLX-UHFFFAOYSA-N
M.W :	200.23	Pubchem ID :	10845708
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.45
TPSA :	44.76 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	7.58 mg/ml ; 0.0378 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	10.8 mg/ml ; 0.0538 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	7.63 mg/ml ; 0.0381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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