(3S,5S)-5-(Hydroxymethyl)tetrahydrofuran-3-ol

Introduction

CAS No. :	204509-08-0	MDL No. :	MFCD11226861
Formula :	C5H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDMXOLOBWMBITN-WHFBIAKZSA-N
M.W :	118.13	Pubchem ID :	10796728
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.44
TPSA :	49.69 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-1.03
Log Po/w (WLOGP) :	-0.87
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	-0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.14
Solubility :	164.0 mg/ml ; 1.39 mol/l
Class :	Highly soluble
Log S (Ali) :	0.47
Solubility :	352.0 mg/ml ; 2.98 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.53
Solubility :	398.0 mg/ml ; 3.37 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P210-P264-P280-P370+P378-P312-P337+P313-P305+P351+P338-P301+P312+P330-P403+P235	UN#:	N/A
Hazard Statements:	H302-H313-H319-H227	Packing Group:	N/A
GHS Pictogram:

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