(5-Methylfuran-2-yl)methanol

Introduction

CAS No. :	3857-25-8	MDL No. :
Formula :	C6H8O2	Boiling Point :	-
Linear Structure Formula :	H3CC4OH2CH2OH	InChI Key :	VOZFDEJGHQWZHU-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	520911
Synonyms :	5-Methylfurfuryl alcohol	Chemical Name :	(5-Methylfuran-2-yl)methanol

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.8
TPSA :	33.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	-3.45
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	0.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.24
Solubility :	1960.0 mg/ml ; 17.5 mol/l
Class :	Highly soluble
Log S (Ali) :	3.33
Solubility :	239000.0 mg/ml ; 2130.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	1.91 mg/ml ; 0.0171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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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