5-(4-Nitrophenyl)furan-2-carbaldehyde

Introduction

CAS No. :	7147-77-5	MDL No. :	MFCD00124191
Formula :	C11H7NO4	Boiling Point :	-
Linear Structure Formula :	HCOC4H2OC6H4NO2	InChI Key :	RTSOJVJDKNKNFU-UHFFFAOYSA-N
M.W :	217.18	Pubchem ID :	81567
Synonyms :		Chemical Name :	5-(4-Nitrophenyl)furan-2-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.35
TPSA :	76.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.257 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0681 mg/ml ; 0.000314 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0744 mg/ml ; 0.000343 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

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

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