(5-Nitrofuran-2-yl)methanol

Introduction

CAS No. :	2493-04-1	MDL No. :	MFCD00272267
Formula :	C5H5NO4	Boiling Point :	-
Linear Structure Formula :	C4H2(NO2)OCH2OH	InChI Key :	NDSTUUPEXNCUNW-UHFFFAOYSA-N
M.W :	143.10	Pubchem ID :	17230
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.66
TPSA :	79.19 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	-0.98
Consensus Log Po/w :	-0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	9.33 mg/ml ; 0.0652 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	3.79 mg/ml ; 0.0265 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	22.8 mg/ml ; 0.159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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