5-Nitrofuran-2-carboxylic acid

Introduction

CAS No. :	645-12-5	MDL No. :	MFCD00003240
Formula :	C5H3NO5	Boiling Point :	-
Linear Structure Formula :	HOOCC4H2ONO2	InChI Key :	IODMEDPPCXSFLD-UHFFFAOYSA-N
M.W :	157.08	Pubchem ID :	12577
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.49
TPSA :	96.26 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.43
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	-1.39
Consensus Log Po/w :	0.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.48 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (Ali) :	-2.62
Solubility :	0.376 mg/ml ; 0.00239 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	69.7 mg/ml ; 0.444 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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

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