5-Nitrothiophene-2-carboxylic acid

Introduction

CAS No. :	6317-37-9	MDL No. :	MFCD00159552
Formula :	C5H3NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UNEPVPOHGXLUIR-UHFFFAOYSA-N
M.W :	173.15	Pubchem ID :	80591
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.1
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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.26 mg/ml ; 0.00727 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0465 mg/ml ; 0.000269 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	66.3 mg/ml ; 0.383 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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

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