5-Nitrofuran-2-carbaldehyde

Introduction

CAS No. :	698-63-5	MDL No. :	MFCD00003230
Formula :	C5H3NO4	Boiling Point :	-
Linear Structure Formula :	CHO(C4H2O)NO2	InChI Key :	SXINBFXPADXIEY-UHFFFAOYSA-N
M.W :	141.08	Pubchem ID :	12774
Synonyms :		Chemical Name :	5-Nitrofuran-2-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.92
TPSA :	76.03 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	3.63 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	0.899 mg/ml ; 0.00637 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	17.2 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364-P370+P378	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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