5-Nitrobenzofuran-2-carboxylic acid

Introduction

CAS No. :	10242-12-3	MDL No. :	MFCD00060513
Formula :	C9H5NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LZKWLHXJPIKJSJ-UHFFFAOYSA-N
M.W :	207.14	Pubchem ID :	1477128
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.0
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.294 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0263 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.85 mg/ml ; 0.00895 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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

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