1,4-Dioxaspiro[4.5]decan-8-ol

Introduction

CAS No. :	22428-87-1	MDL No. :	MFCD00067003
Formula :	C8H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKQTYQDNCKMNHZ-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	567352
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.71
TPSA :	38.69 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	0.27
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	16.2 mg/ml ; 0.102 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	35.9 mg/ml ; 0.227 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	28.2 mg/ml ; 0.178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

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

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