5-Nitrobenzo[b]thiophene-2-carboxylic acid

Introduction

CAS No. :	6345-55-7	MDL No. :	MFCD01159700
Formula :	C9H5NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZGSMHACHDULBBY-UHFFFAOYSA-N
M.W :	223.21	Pubchem ID :	238939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.61
TPSA :	111.36 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.143 mg/ml ; 0.000642 mol/l
Class :	Soluble
Log S (Ali) :	-4.62
Solubility :	0.00537 mg/ml ; 0.000024 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.76 mg/ml ; 0.00787 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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