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

Introduction

CAS No. :	17159-82-9	MDL No. :	MFCD07779441
Formula :	C9H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXNMORHRGMYQKF-UHFFFAOYSA-N
M.W :	172.22	Pubchem ID :	10080838
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.52
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) :	2.23
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	12.7 mg/ml ; 0.0739 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) :	-1.16
Solubility :	11.9 mg/ml ; 0.0689 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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