Furan-2,5-diyldimethanol

Introduction

CAS No. :	1883-75-6	MDL No. :	MFCD00003253
Formula :	C6H8O3	Boiling Point :	-
Linear Structure Formula :	HOCH2(C4H2O)CH2OH	InChI Key :	DSLRVRBSNLHVBH-UHFFFAOYSA-N
M.W :	128.13	Pubchem ID :	74663
Synonyms :	5-(Hydroxymethyl)furfuryl Alcohol;NSC 524614;NSC 40737;FaRez 6305;2,5-Dihydroxymethylfurane	Chemical Name :	Furan-2,5-diyldimethanol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.96
TPSA :	53.6 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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	-0.71
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-0.97
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	43.8 mg/ml ; 0.342 mol/l
Class :	Very soluble
Log S (Ali) :	0.06
Solubility :	147.0 mg/ml ; 1.15 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	7.53 mg/ml ; 0.0587 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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