2-Oxaspiro[3.3]heptan-6-ol

Introduction

CAS No. :	1363381-08-1	MDL No. :	MFCD20926156
Formula :	C6H10O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WDXLQCGOCCFQBJ-UHFFFAOYSA-N
M.W :	114.14	Pubchem ID :	56962215
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.71
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	40.8 mg/ml ; 0.357 mol/l
Class :	Very soluble
Log S (Ali) :	0.0
Solubility :	113.0 mg/ml ; 0.991 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.41
Solubility :	44.8 mg/ml ; 0.393 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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

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