8-Methyl-1,4-dioxaspiro[4.5]decan-8-ol

Introduction

CAS No. :	66336-42-3	MDL No. :	MFCD11108667
Formula :	C9H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AAYZDXMYYIJKLR-UHFFFAOYSA-N
M.W :	172.22	Pubchem ID :	18713075
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	44.56
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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	10.9 mg/ml ; 0.0634 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	24.8 mg/ml ; 0.144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	7.45 mg/ml ; 0.0433 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

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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