(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-ol

Introduction

CAS No. :	156928-09-5	MDL No. :	MFCD13151974
Formula :	C6H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RCDXYCHYMULCDZ-HCWXCVPCSA-N
M.W :	130.14	Pubchem ID :	9942150
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	30.06
TPSA :	38.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	-0.36
Log Po/w (WLOGP) :	-0.26
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.42
Solubility :	49.5 mg/ml ; 0.38 mol/l
Class :	Very soluble
Log S (Ali) :	0.01
Solubility :	133.0 mg/ml ; 1.02 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.28
Solubility :	250.0 mg/ml ; 1.92 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.67

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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