2-(5-Methylfuran-2-yl)ethanol

Introduction

CAS No. :	35942-94-0	MDL No. :	MFCD15145904
Formula :	C7H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSHSNCBFUWPMKX-UHFFFAOYSA-N
M.W :	126.15	Pubchem ID :	11062390
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.61
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	3.71 mg/ml ; 0.0294 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	6.47 mg/ml ; 0.0513 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	0.813 mg/ml ; 0.00644 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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

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